A getter that will return the peak data of all of the matched specturms. The peak data is the list of mz/intensities found in the ms2 file.
Arguments
- mass_data
The object generated from
ms2_ms1_compare().
Examples
data <-
import_all_data(peak_table =
mums2::mums2_example("botryllus_pt_small.csv"),
metadata =
mums2::mums2_example("boryillus_metadata.csv"),
format = "None")
matched_data <- ms2_ms1_compare(mums2_example("botryllus_v2.gnps.mgf"),
data, 1, 6)
#> Reading: /home/runner/work/_temp/Library/mums2/extdata/botryllus_v2.gnps.mgf ...
#> 17/349 peaks have an MS2 spectra.
get_ms2_peaks_data(matched_data)
#> [[1]]
#> [[1]]$mz
#> [1] 165.0912 247.2044 417.2117 543.3524 544.3550 559.3685 559.4440 559.8721
#> [9] 560.3793 561.3806 561.4011 562.3431 562.3904
#>
#> [[1]]$intensity
#> [1] 107.02251 134.25398 653.65080 423.99268 280.41580 67.10305
#> [7] 92.70030 30.88534 2966.57810 1156.14650 163.35631 73.27576
#> [13] 261.78085
#>
#>
#> [[2]]
#> [[2]]$mz
#> [1] 883.4657 883.5078 883.7077 884.4678 884.5138 885.4669 886.4724
#>
#> [[2]]$intensity
#> [1] 7724.94700 201.85985 25.41604 3230.09160 57.88409 1259.09780 175.54385
#>
#>
#> [[3]]
#> [[3]]$mz
#> [1] 184.0734 185.0753 186.0784 186.1776 526.2942 527.2950 750.5277
#> [8] 781.5541 782.4174 782.5327 782.5676 783.1405 783.5698 784.5311
#> [15] 784.5510 784.5730 785.5956 888.4443 1932.5818
#>
#> [[3]]$intensity
#> [1] 4531.619000 682.800400 238.720030 24.598803 118.959980 95.575160
#> [7] 32.536507 1206.492100 49.896202 133.003200 1635.945700 37.404503
#> [13] 831.888550 37.251660 56.116272 104.009190 22.419683 4.996744
#> [19] 4.996744
#>
#>
#> [[4]]
#> [[4]]$mz
#> [1] 169.5225 178.1233 186.2056 187.5542 202.2108 210.4493 218.5616
#> [8] 221.3007 247.8336 254.2481 270.3191 281.2950 282.2796 282.2968
#> [15] 282.3307 283.2820 287.1011 299.3064 300.3066 301.4922 328.3225
#> [22] 334.1106 371.1130 382.6280 435.0061 460.5930 470.2415 512.0315
#> [29] 519.5210 519.5437 520.5212 536.3122 536.4723 536.5144 536.5501
#> [36] 536.5749 536.6185 537.2435 537.3239 537.3557 537.4317 537.4570
#> [43] 537.4873 537.5070 537.5344 537.5547 537.5650 537.5797 537.6044
#> [50] 537.6539 537.6950 537.7532 537.8425 538.0709 538.1137 538.2756
#> [57] 538.3147 538.4877 538.5374 538.5577 538.5767 538.6740 538.7480
#> [64] 538.7968 538.8819 538.9250 539.4675 539.4908 539.5380 539.5634
#> [71] 540.5374 544.8442 733.0947 936.0800 1105.2122 1142.2378 1229.4333
#> [78] 1255.8898 1349.9937 1468.1664 1603.7724 1784.3534 1801.4591 1849.2897
#> [85] 2033.2293 2054.8531 2063.8070 2077.6157
#>
#> [[4]]$intensity
#> [1] 0.6031794 0.6500773 0.9291561 0.7923585 0.4181130
#> [6] 0.5362958 0.6764123 0.6308131 1.0046978 10.7249370
#> [11] 18.7045600 293.1385000 387.9015800 57.1262170 6.8645730
#> [16] 115.5491300 0.8168175 218.1263100 73.1003400 0.6528912
#> [21] 12.9466720 0.9173955 0.6532520 0.9322586 0.7749701
#> [26] 4.1699550 0.9355775 1.1762720 25.4463960 8.8752520
#> [31] 5.3634230 1.8523637 14.0586190 11.4077400 6.0503850
#> [36] 19.8709400 4.4809080 2.6199665 4.2964110 2.7672340
#> [41] 8.2377280 3.0875347 86.8349400 22.6127680 1976.5703000
#> [46] 28.5389180 39.5731800 26.1797350 15.6013680 10.2990320
#> [51] 1.2992167 5.8516583 2.3919704 1.8991735 1.1158098
#> [56] 1.6486104 0.8862184 54.9161380 827.1971000 19.1489900
#> [61] 23.7178520 5.8394010 3.1977330 1.5829612 3.2320445
#> [66] 3.2760084 10.5267480 4.5348850 106.0694600 8.8085040
#> [71] 2.7887830 1.3491690 0.9842792 1.0173242 0.8049848
#> [76] 0.9889690 0.6681872 0.5972631 0.9536392 0.6691973
#> [81] 0.6010149 0.4397582 1.0108306 0.6792262 0.7474086
#> [86] 0.8416373 0.7637146 0.9373091
#>
#>
#> [[5]]
#> [[5]]$mz
#> [1] 160.0335 161.7283 169.1240 175.1139 181.5569 182.6017 184.0710
#> [8] 204.4381 209.4229 209.9654 211.2794 219.5080 222.0221 223.0654
#> [15] 223.6439 234.4632 235.1665 237.2248 247.4006 252.4942 260.3326
#> [22] 260.6551 278.7824 284.1773 291.4225 292.5855 294.1978 299.3528
#> [29] 300.5856 308.7704 317.1096 326.4731 334.6809 352.9956 361.3976
#> [36] 364.0733 376.3147 376.5933 397.6854 401.6236 412.9453 417.2674
#> [43] 424.1864 429.4883 430.2520 439.1989 439.3363 445.3014 448.8660
#> [50] 449.1174 482.0393 483.8917 489.2839 497.0175 501.2966 501.3316
#> [57] 503.3538 535.3265 537.8396 545.3228 546.2126 568.2168 612.0912
#> [64] 631.4389 631.4746 632.0749 632.3928 632.4345 633.4060 641.1650
#> [71] 648.1444 648.2596 648.3272 648.4215 648.4667 648.4860 648.4983
#> [78] 648.5856 648.6531 648.9169 649.0866 649.1064 649.1638 649.1820
#> [85] 649.2337 649.2728 649.3747 649.3959 649.4229 649.4495 649.4731
#> [92] 649.5997 649.7230 649.8377 649.9260 649.9419 650.0971 650.2279
#> [99] 650.2802 650.3879 650.4247 650.4520 650.4765 650.4980 650.5190
#> [106] 650.5429 650.5748 650.6106 650.7858 650.8336 650.9013 650.9690
#> [113] 651.0805 651.1044 651.2398 651.2717 651.3076 651.3718 651.4158
#> [120] 651.4550 651.4996 651.5267 651.5904 651.6144 651.7564 651.8375
#> [127] 651.9092 652.0727 652.0886 652.2002 652.2441 652.3398 652.3815
#> [134] 652.4075 652.4992 652.6827 652.7904 652.9499 653.2012 653.2833
#> [141] 653.3249 653.3728 653.4087 653.4566 653.9435 654.7381 655.0508
#> [148] 655.4492 657.6171 660.3740 660.4061 663.2774 663.3095 667.8481
#> [155] 670.4081 678.8860 681.6708 683.2856 685.8995 696.3227 702.7799
#> [162] 706.8204 731.8934 737.3597 738.0677 742.7272 746.5267 747.9946
#> [169] 752.6981 761.5805 771.8329 773.7943 775.6365 808.2294 813.1717
#> [176] 835.2557 856.5206 859.6299 866.3249 871.6074 876.4715 908.5828
#> [183] 942.4120 948.5749 957.4030 973.0771 987.3279 1003.7188 1017.3150
#> [190] 1018.0520 1034.5945 1039.4605 1068.6305 1073.7599 1076.8721 1079.3733
#> [197] 1084.3433 1095.4281 1115.0911 1146.0890 1150.1617 1152.3756 1174.9850
#> [204] 1188.1201 1221.2501 1224.8148 1237.8019 1245.9047 1251.6416 1278.4463
#> [211] 1296.2117 1311.6562 1313.2170 1316.3188 1376.1784 1416.5657 1422.6118
#> [218] 1429.0484 1452.8447 1518.2753 1563.9894 1574.3157 1685.2744 1713.7627
#> [225] 1823.2521 1913.6615 1917.4874 1946.6342 1973.1430 2001.7303 2039.1702
#> [232] 2075.5060 2078.5223 2146.1019 2152.0357 2152.0792 2156.0639 2165.5840
#> [239] 2176.3774
#>
#> [[5]]$intensity
#> [1] 9 9 92 94 9 9 176 9 9 9 9 9
#> [13] 9 9 47 9 50 9 10 9 9 9 9 9
#> [25] 9 9 84 10 9 9 9 9 9 9 9 9
#> [37] 9 9 9 12 9 71 9 9 9 44 28 9
#> [49] 9 9 22 31 49 50 75 67 97 80 9 9
#> [61] 10 9 9 50 86 19 52 44 75 11 9 58
#> [73] 91 456 1437 187 211 9 9 49 27 11 65 22
#> [85] 10 52 106 163 632 17970 250 9 19 27 9 27
#> [97] 19 205 67 112 134 5836 118 103 26 44 10 43
#> [109] 46 21 26 11 10 21 9 75 82 2445 62 903
#> [121] 34 74 50 9 69 38 12 59 19 44 9 34
#> [133] 53 65 9 38 20 50 10 108 18 18 26 9
#> [145] 28 11 49 9 37 19 10 9 9 42 51 9
#> [157] 9 9 9 9 9 9 9 9 9 9 9 9
#> [169] 9 9 9 9 9 9 9 9 9 9 9 9
#> [181] 44 9 9 9 9 9 9 9 9 9 9 9
#> [193] 41 9 9 9 42 110 9 88 9 70 9 9
#> [205] 108 9 26 9 9 9 9 9 9 9 9 9
#> [217] 9 9 9 9 9 9 9 9 9 9 9 9
#> [229] 9 9 10 9 9 9 9 9 9 9 9
#>
#>
#> [[6]]
#> [[6]]$mz
#> [1] 207.0321 221.0853 222.0842 222.1040 267.0005 281.0508 282.0499 355.0702
#> [9] 356.0713 357.0690 415.0407 489.0544 577.1316 593.1603 609.2844 609.3290
#> [17] 609.3826 609.7510 610.1661 610.1850 610.2364 610.3240 610.3590 611.1835
#> [25] 611.2137 611.3095 611.5018 612.1815 612.5400
#>
#> [[6]]$intensity
#> [1] 98.552010 444.983920 78.948080 23.081554 152.688980 303.316600
#> [7] 41.532925 856.084100 270.031340 119.320984 70.704544 32.057450
#> [13] 69.218480 51.285896 90.764100 158.120420 53.115770 27.643166
#> [19] 93.204740 1712.194600 122.643970 124.327820 68.386284 1332.592500
#> [25] 158.369630 17.998037 7.786278 587.319400 29.132494
#>
#>
#> [[7]]
#> [[7]]$mz
#> [1] 158.4157 166.0614 170.7551 180.1053 183.9604 184.0735 184.0895
#> [8] 185.0787 201.9727 209.1653 275.9023 291.2628 374.7779 396.1787
#> [15] 468.0361 502.5275 620.4274 630.4081 631.4202 632.4333 633.4284
#> [22] 647.3892 647.4056 647.4469 648.2745 648.3760 648.4226 648.4583
#> [29] 648.5051 649.3367 649.3768 649.3995 649.4248 649.4590 650.3540
#> [36] 650.3969 650.4372 650.4828 651.3383 677.4846 734.6494 774.8195
#> [43] 914.5211 1098.6186 1810.5838 1909.5942 1914.7273 2092.5520
#>
#> [[7]]$intensity
#> [1] 2.359905 64.205670 1.955281 27.719120 7.457725 2535.153800
#> [7] 172.695920 167.298860 2.845556 19.995083 2.130648 2.533116
#> [13] 1.691153 37.367035 1.807938 2.548657 7.711202 27.163532
#> [19] 53.011833 25.605125 48.310720 39.779550 165.773800 264.800500
#> [25] 35.132565 103.323670 1067.359100 104.677246 34.020400 42.744495
#> [31] 46.126873 108.680920 460.392580 34.465546 59.553093 108.953420
#> [37] 408.626400 25.119461 11.520746 3.130733 2.682615 2.845556
#> [43] 1.717021 3.682700 2.359905 2.792426 1.981149 3.682700
#>
#>
#> [[8]]
#> [[8]]$mz
#> [1] 159.1152 160.1203 166.0628 183.8792 183.9229 184.0032 184.0414
#> [8] 184.0728 184.0894 184.1214 184.1482 184.1728 184.2442 184.2906
#> [15] 184.4685 184.6303 184.8570 185.0227 185.0387 185.0801 185.1305
#> [22] 185.2347 185.2973 185.6737 186.0797 194.2268 199.1448 215.2419
#> [29] 217.3902 252.6474 364.2597 385.2767 386.2778 526.2916 527.2980
#> [36] 528.2999 637.5166 637.5459 638.5294 746.4902 748.4946 748.5211
#> [43] 748.5520 749.5267 749.5412 750.5323 777.4508 777.4884 777.5201
#> [50] 778.4538 778.4927 778.5358 778.5696 778.6111 778.6333 778.6692
#> [57] 778.7553 778.8172 778.8870 778.9566 779.0309 779.1733 779.3884
#> [64] 779.4625 779.5002 779.5394 779.5748 779.6023 779.6647 780.1403
#> [71] 780.2635 780.3236 780.4664 780.4818 780.4958 780.5186 780.5500
#> [78] 780.5922 780.6816 780.7553 780.9002 780.9566 780.9847 781.4714
#> [85] 781.5209 781.5545 781.5819 781.6426 782.1287 782.1793 782.2160
#> [92] 782.4527 782.5309 782.5627 782.5868 782.6099 782.7213 783.2074
#> [99] 783.3771 783.5077 783.5296 783.5652 783.7669 784.1329 784.5836
#> [106] 784.6951 1187.7989 1863.9769
#>
#> [[8]]$intensity
#> [1] 47.211920 17.348263 66.373670 16.903890 13.174218
#> [6] 63.143830 16.022633 15144.966000 470.042480 53.164940
#> [11] 38.502090 11.876986 43.839504 26.917015 5.367064
#> [16] 8.535513 26.787964 3.023406 9.125369 937.590760
#> [21] 22.040140 25.602962 8.433896 3.303051 130.078600
#> [26] 3.760686 13.493187 3.760686 3.051750 3.633736
#> [31] 43.084774 113.752870 30.975485 633.420840 160.983470
#> [36] 39.897610 175.257830 39.244774 71.450330 41.347034
#> [41] 25.996593 658.733200 114.242744 162.275470 26.987165
#> [46] 52.218006 9.451444 73.917740 512.095760 73.786610
#> [51] 87.588950 6183.049300 333.314970 25.698397 18.653917
#> [56] 9.354095 20.366894 10.786889 2.798055 9.697140
#> [61] 9.373210 28.032425 14.662071 41.156040 140.863100
#> [66] 4488.251000 279.158750 52.674515 29.836285 9.375035
#> [71] 15.347500 12.725955 57.707306 16.090305 55.597744
#> [76] 206.467730 3912.921000 343.461670 4.022886 16.003216
#> [81] 13.163893 28.046953 7.369027 43.406986 120.901535
#> [86] 934.701230 82.120120 20.491161 14.948410 19.293383
#> [91] 27.045345 14.120092 99.438550 520.225040 35.265472
#> [96] 19.664501 6.281440 6.850529 12.426337 67.474010
#> [101] 27.146088 64.659935 8.143658 8.829721 9.041579
#> [106] 1.980112 1.980112 1.980112
#>
#>
#> [[9]]
#> [[9]]$mz
#> [1] 539.3767 539.4123 540.3858 556.3756 556.4042 556.4394 557.4114 557.4440
#> [9] 557.4714
#>
#> [[9]]$intensity
#> [1] 334.94238 120.17856 126.80809 69.31248 1506.89160 383.84814 527.15186
#> [8] 122.14269 54.76345
#>
#>
#> [[10]]
#> [[10]]$mz
#> [1] 762.5478 763.5225 763.5530 764.5798 765.5612
#>
#> [[10]]$intensity
#> [1] 1384.29250 263.89798 858.04310 67.98145 67.94390
#>
#>
#> [[11]]
#> [[11]]$mz
#> [1] 151.1480 155.0143 167.0685 172.7877 184.0291 184.0790 184.1153
#> [8] 185.0764 185.9857 186.1843 187.0790 196.0749 202.2123 219.2129
#> [15] 220.2066 234.7273 237.2222 238.2253 409.9084 457.0517 464.5440
#> [22] 547.4710 547.4901 547.5090 547.6064 548.4763 549.4712 549.4825
#> [29] 549.4898 582.2481 658.4004 687.4150 687.4344 687.4437 687.4698
#> [36] 688.3187 688.3638 688.3927 688.4127 688.4534 688.4892 688.5143
#> [43] 688.5367 688.5535 688.7914 689.0914 689.2649 689.3398 689.3723
#> [50] 689.4106 689.4578 689.4917 689.5239 689.5600 689.6068 690.2496
#> [57] 690.4173 690.4316 690.4610 690.4772 690.5037 690.5284 690.8605
#> [64] 691.4221 810.1620 1242.6007 1591.5430
#>
#> [[11]]$intensity
#> [1] 56.9162830 19.2180960 18.7587950 1.2293006 8.3482630
#> [6] 1363.6547000 24.1678240 73.5792900 5.0355940 3.3577352
#> [11] 9.8287660 4.1482906 1.0380725 83.5124700 12.6527970
#> [16] 1.5100064 83.4093800 15.5803740 1.8597900 2.3121533
#> [21] 1.7664148 1546.5845000 49.0248870 36.2823450 32.2292440
#> [26] 601.5592000 52.3609120 33.8133770 36.3679600 1.7048835
#> [31] 5.5174790 12.7721920 68.4601700 32.0780400 98.1621300
#> [36] 11.8094440 6.3222613 36.1252370 6.6576800 889.2506000
#> [41] 1301.7072000 39.6674580 22.1292550 10.4319920 10.3971250
#> [46] 6.7275686 23.3144020 24.6901680 19.4545560 28.4750580
#> [51] 448.5612500 724.0131000 99.5097500 37.7234420 4.8453608
#> [56] 11.6946745 32.5976330 76.3473800 172.3418700 132.6151400
#> [61] 194.4206500 5.9318900 1.2036765 23.4994010 2.0331890
#> [66] 1.0478578 0.9981019
#>
#>
#> [[12]]
#> [[12]]$mz
#> [1] 1299.323 1300.322
#>
#> [[12]]$intensity
#> [1] 170.3686 1038.6516
#>
#>
#> [[13]]
#> [[13]]$mz
#> [1] 794.5672 795.4976 795.5404 796.4988 796.5303
#>
#> [[13]]$intensity
#> [1] 189.03166 745.13500 511.42773 63.61887 42.73895
#>
#>
#> [[14]]
#> [[14]]$mz
#> [1] 152.8876 166.6643 168.8965 173.8416 175.9803 178.4824 185.1247
#> [8] 185.4816 187.2845 195.3287 207.0400 214.2030 221.0836 221.0954
#> [15] 222.0853 222.9399 223.0611 223.0681 223.0838 223.9339 225.0612
#> [22] 234.1292 237.6583 243.6539 260.1922 268.9925 272.3877 273.3057
#> [29] 274.5457 281.0512 282.0505 282.0662 282.1397 283.0450 295.1003
#> [36] 297.0816 306.2965 315.0456 316.5546 325.5043 343.0606 355.0677
#> [43] 355.0929 355.3406 356.0766 357.1496 363.1811 371.1041 372.1073
#> [50] 372.1136 373.1017 378.8026 399.6061 410.0962 413.1365 418.2924
#> [57] 429.0857 430.0939 431.6009 445.1191 495.2071 502.3887 505.1074
#> [64] 519.1390 520.1452 520.4941 523.2149 533.2458 552.3012 556.1083
#> [71] 561.2145 570.5422 577.1458 578.1287 584.0439 597.6272 613.9940
#> [78] 632.7435 654.1325 680.9388 709.2018 724.6956 754.4265 756.6104
#> [85] 766.9850 780.9335 801.3936 853.7470 861.9032 883.8831 891.7062
#> [92] 899.1612 902.9472 913.4093 939.4070 982.4217 985.9966 1017.0984
#> [99] 1039.2741 1077.1003 1078.7608 1084.5312 1091.6782 1095.9529 1096.1803
#> [106] 1110.9487 1152.3046 1164.6521 1217.6829 1226.3482 1241.0860 1241.4380
#> [113] 1261.3445 1261.3777 1261.4332 1261.4720 1262.3204 1264.3288 1294.2598
#> [120] 1294.3628 1294.4014 1295.3610 1296.2429 1296.3606 1296.4342 1296.4670
#> [127] 1297.3659 1297.4246 1297.4349 1297.4502 1297.5077 1298.3658 1298.4244
#> [134] 1298.5537 1299.3171 1299.3598 1299.5158 1299.9829 1300.3195 1300.3538
#> [141] 1300.4219 1300.4613 1301.0975 1301.3058 1301.3452 1303.2211 1307.0050
#> [148] 1307.1404 1320.9812 1321.7188 1342.5938 1343.8295 1456.5146 1559.5016
#> [155] 1563.6962 1604.8764 1655.7511 1668.3515 1684.8419 1700.3576 1744.4355
#> [162] 1810.2148 1825.4423 1911.1254 1936.5403 1984.5344 1988.4304 2027.8194
#> [169] 2031.0893 2041.1477 2066.3030 2113.9096 2114.1823 2128.1511 2145.3242
#> [176] 2155.4004 2172.8284 2195.4435
#>
#> [[14]]$intensity
#> [1] 9 9 62 9 88 9 9 9 9 9 73 9 280 93 93
#> [16] 40 121 65 196 24 80 9 9 9 9 121 9 9 34 127
#> [31] 103 68 9 94 144 210 9 9 9 9 9 122 193 28 92
#> [46] 24 9 157 185 185 163 9 9 9 9 9 175 206 9 361
#> [61] 9 9 37 197 64 64 9 9 9 9 9 9 75 60 20
#> [76] 9 9 78 88 9 9 33 9 9 10 9 9 9 9 105
#> [91] 9 9 9 9 9 9 9 9 82 9 9 9 9 9 9
#> [106] 9 9 9 9 9 9 9 52 53 47 10 163 61 9 310
#> [121] 71 1704 11 1508 171 44 1428 68 117 70 50 642 33 46 852
#> [136] 489 45 39 572 356 40 48 37 49 55 9 9 21 13 9
#> [151] 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9
#> [166] 9 9 9 9 9 9 9 43 9 9 9 9 18
#>
#>
#> [[15]]
#> [[15]]$mz
#> [1] 152.1123 153.3401 155.1062 158.4236 159.1217 163.2150 164.0070
#> [8] 164.0950 164.3619 165.0921 165.1259 166.0641 166.2336 166.6806
#> [15] 167.0022 168.2603 170.2856 171.0834 173.9016 177.1321 177.1638
#> [22] 178.1124 180.0753 181.7674 184.0114 184.0326 184.0606 184.0775
#> [29] 184.1161 184.1559 184.3727 184.4315 184.9560 185.0176 185.0483
#> [36] 185.0761 185.1011 186.0785 186.2964 189.7160 191.5512 193.3326
#> [43] 199.2138 200.2404 203.4881 205.8757 206.8180 207.8629 209.1472
#> [50] 213.4779 214.2565 215.1178 217.9782 218.0583 219.3234 227.1439
#> [57] 227.9445 230.2505 232.0414 234.8017 236.8983 237.9566 238.2569
#> [64] 240.2733 241.4173 241.5434 243.2154 247.2059 248.2082 248.2856
#> [71] 251.4386 259.1757 259.4572 261.3616 269.2464 269.7865 275.1251
#> [78] 279.1794 282.2777 284.9149 301.0407 302.7983 322.1656 324.2384
#> [85] 325.2392 326.1938 327.5496 328.2222 332.8560 334.2472 335.2582
#> [92] 339.6340 341.3507 346.4105 354.2195 363.9068 365.3376 366.5081
#> [99] 369.3946 370.3686 374.5849 374.9717 378.3237 389.7073 396.1893
#> [106] 398.1938 400.9471 402.9326 424.1997 424.4698 429.4323 433.5354
#> [113] 452.1664 452.2019 455.1454 469.6861 478.4957 482.0997 483.3018
#> [120] 495.2028 495.4081 512.0770 515.3797 516.7929 518.1564 524.5577
#> [127] 531.3293 536.4025 537.0150 537.2031 537.4909 538.4873 547.6003
#> [134] 548.6382 549.3697 550.3800 555.3912 557.9939 564.2058 571.3503
#> [141] 579.3924 579.5433 591.8249 598.3173 600.4600 603.3334 607.3754
#> [148] 609.7612 616.5641 617.7585 619.3457 623.3607 631.3829 633.4036
#> [155] 633.6892 639.2766 655.3712 659.4107 659.4502 659.5189 660.4024
#> [162] 660.4195 661.3678 661.4215 661.4494 662.1665 662.4568 663.4411
#> [169] 663.4539 675.4442 675.4662 675.5083 676.1071 676.3805 676.4026
#> [176] 676.4206 676.4384 676.4544 676.4701 676.4904 676.5171 676.8194
#> [183] 677.0166 677.1141 677.1263 677.1804 677.2489 677.3295 677.3559
#> [190] 677.3627 677.3767 677.3904 677.4081 677.4298 677.4513 677.4802
#> [197] 677.4917 677.5071 677.5233 677.5449 677.5549 677.5725 677.5874
#> [204] 677.6103 677.6361 677.8129 677.8455 677.9483 677.9755 678.0041
#> [211] 678.0488 678.0690 678.0846 678.2307 678.2758 678.2966 678.3207
#> [218] 678.3574 678.3694 678.3882 678.4048 678.4238 678.4379 678.4492
#> [225] 678.4630 678.4797 678.5062 678.5195 678.5313 678.5532 678.5779
#> [232] 678.6143 678.6630 678.7093 678.7655 678.9001 678.9939 679.0880
#> [239] 679.1059 679.1397 679.1628 679.1913 679.2424 679.3106 679.3267
#> [246] 679.3362 679.3517 679.3616 679.3811 679.3914 679.4057 679.4159
#> [253] 679.4364 679.4509 679.4672 679.4834 679.5105 679.5347 679.5505
#> [260] 679.5646 679.5831 679.6376 679.6831 679.7813 679.8322 679.9494
#> [267] 680.0662 680.1722 680.2089 680.2549 680.3080 680.3400 680.3833
#> [274] 680.4023 680.4125 680.4279 680.4382 680.4491 680.4604 680.4735
#> [281] 680.4852 680.4984 680.5116 680.5253 680.5422 680.5550 680.5666
#> [288] 680.5818 680.6049 680.6434 680.6770 680.7778 680.8672 680.8919
#> [295] 681.0616 681.0843 681.1786 681.2097 681.2721 681.3771 681.4152
#> [302] 681.4425 681.4716 681.4923 681.5391 681.6792 681.7348 682.1541
#> [309] 682.2718 682.4183 682.4507 682.6790 682.8804 682.8973 683.0850
#> [316] 683.1124 698.9573 703.6080 721.8606 737.0885 741.1456 748.5062
#> [323] 781.7697 790.3125 801.4451 801.9701 803.4260 824.6967 835.0212
#> [330] 847.0447 856.4475 887.6444 900.4892 926.4748 935.8681 939.4243
#> [337] 949.5562 954.9512 987.3871 990.3323 996.2753 998.5825 1004.3886
#> [344] 1009.2194 1017.0366 1038.9980 1042.5656 1050.5219 1063.5343 1092.3775
#> [351] 1153.6378 1166.6588 1177.6626 1197.6959 1211.1526 1236.1391 1239.9178
#> [358] 1244.3190 1344.3992 1387.3192 1389.3432 1394.2350 1409.5008 1424.3079
#> [365] 1456.2739 1469.0975 1470.7732 1480.5595 1499.2863 1514.4109 1546.1141
#> [372] 1554.6698 1564.1133 1578.1710 1578.4438 1582.3906 1598.9987 1610.3852
#> [379] 1635.0810 1643.8032 1685.4287 1698.1413 1760.6126 1760.8485 1778.3680
#> [386] 1818.6697 1824.2125 1838.1064 1866.9155 1887.6927 1893.6656 1894.2906
#> [393] 1909.2668 1918.6910 1936.4824 1947.4887 1949.8039 1961.2074 2067.0948
#> [400] 2071.1563 2101.9022 2144.1356 2180.6618 2180.7493
#>
#> [[15]]$intensity
#> [1] 2.1537564 0.4256901 2.8587055 0.3794911 1.0017475 0.4547645
#> [7] 3.4721420 0.3674442 0.3542323 10.4618660 4.2974690 11.1838690
#> [13] 0.2156795 0.4086685 0.4922585 0.2879610 0.3190712 3.3917763
#> [19] 0.4170881 0.7073526 4.2508407 2.0512414 0.3145702 0.3937886
#> [25] 1.2243786 4.6139900 30.3320180 919.2593400 1.7026515 0.9625031
#> [31] 2.1501820 0.6024606 1.4373223 0.8169251 0.2663825 58.3970150
#> [37] 4.3046090 9.3567940 0.3117372 0.5988244 0.6428818 0.3465276
#> [43] 0.2313008 0.2721015 0.3318330 0.4209802 0.4869867 0.2710689
#> [49] 1.5086123 0.5234981 1.5934674 0.2759141 0.7334852 2.8434577
#> [55] 0.4153936 0.5685086 0.3870635 2.5721064 0.4658582 0.2946332
#> [61] 0.1843311 0.3066007 0.4285113 1.7497977 0.4312796 0.4180413
#> [67] 0.4820090 12.1667300 5.3468100 0.4380018 0.4447975 0.4079536
#> [73] 0.4139109 0.3708597 6.6159960 0.5685086 0.3171913 6.5295053
#> [79] 1.6049612 0.4053060 0.4085802 0.3218248 1.1450748 3.1455662
#> [85] 2.3475778 1.6836118 0.4801822 0.3335922 0.2657470 0.3431915
#> [91] 2.1876583 0.3624136 0.1682067 0.3443300 4.8267655 0.5568059
#> [97] 0.4077947 0.3628108 0.3290000 1.9599583 0.2625434 0.2233313
#> [103] 1.7328732 0.1724695 1.3341159 1.3541970 0.3904260 2.0157478
#> [109] 0.3747518 0.3222219 1.3661821 0.3505521 0.3462363 5.3038087
#> [115] 0.5046467 0.5983214 0.5234716 1.9271389 0.3108634 0.3732691
#> [121] 0.8273128 0.3261670 6.1738462 0.4100188 0.2004289 0.4197358
#> [127] 0.3255315 2.2947686 0.5211152 0.5006016 6.6539930 2.0753822
#> [133] 0.2932299 0.2457836 3.7895923 1.0952309 1.6549640 0.3215865
#> [139] 0.2988165 0.2230665 0.6155401 0.7899865 0.2706717 0.3620694
#> [145] 3.3759668 0.3910879 3.3974307 0.4198681 0.4222775 0.5956825
#> [151] 0.8295075 2.3332186 5.1914240 6.6969795 0.2390850 0.3562887
#> [157] 1.2532853 18.8188670 13.2467310 1.8165280 1.1255115 18.1268060
#> [163] 0.5833238 13.0747050 43.0615350 1.0907975 16.0554370 9.9816890
#> [169] 27.5438730 33.2816930 4.0305367 37.8570860 0.2615372 9.9050720
#> [175] 28.9834180 35.8140260 15.0625350 91.3623800 59.6468620 24.0870600
#> [181] 22.2111590 1.5275578 0.4758400 1.9607732 1.8198758 2.6259630
#> [187] 5.6315556 2.2661443 40.4805700 6.0038276 12.0667480 18.9343600
#> [193] 43.9259700 79.0496750 95.5363600 817.1339000 21.7501220 37.7440570
#> [199] 29.0840230 16.7690800 9.7111800 6.2811120 2.9487470 4.1704926
#> [205] 2.6303759 0.6727710 1.6979886 1.5542965 1.4200711 0.9473407
#> [211] 1.4224511 1.3571330 1.7141659 0.4991925 4.9930806 2.8587377
#> [217] 5.8287015 19.4632660 5.4646845 40.8060300 36.0815700 41.7860900
#> [223] 22.8384150 34.5973740 66.1856600 705.0787000 522.8534500 12.6638870
#> [229] 39.7958100 30.7453500 15.3828100 5.7320614 1.4420968 4.2451920
#> [235] 1.4542379 3.6014545 0.9204874 3.3808327 1.0686836 0.7285781
#> [241] 0.1669888 2.4670290 6.2368226 2.7935138 2.1373408 12.3381930
#> [247] 6.8539160 14.4063680 11.3034090 34.6820340 35.2314870 18.1913680
#> [253] 209.0088200 38.1953470 64.1896000 263.8586400 263.5584700 18.9755760
#> [259] 17.6181530 4.8702170 4.8416220 4.9172100 4.9528450 1.3247548
#> [265] 1.3504314 0.8996443 0.9688075 0.8636654 4.2843160 2.2100313
#> [271] 4.5784520 9.1957220 14.2583100 3.5595477 3.0773385 20.5981060
#> [277] 51.8080520 22.0327900 21.1409030 9.8404300 68.6147300 4.9194310
#> [283] 39.0018840 11.3755550 3.8378682 4.7379246 6.5701146 4.8826320
#> [289] 3.9568990 3.0416627 0.9268860 1.2399352 1.2386202 1.8469673
#> [295] 1.2438831 0.4370398 2.2309300 0.7719940 2.5300760 8.3520200
#> [301] 11.9276630 22.4709300 13.7313140 14.3802200 3.9035363 2.0301540
#> [307] 1.8277247 0.6096711 0.4688413 3.3818212 4.9918156 1.0764236
#> [313] 0.4671586 0.4557530 0.6164903 1.8456788 0.3431915 0.2445392
#> [319] 0.4259843 0.3783526 0.3935503 0.3377903 0.2382377 0.2438243
#> [325] 0.3979454 0.8543985 0.3628108 0.3141465 0.2231195 0.3827213
#> [331] 0.4153671 0.2275941 0.2630200 0.3704361 0.2437537 0.4964124
#> [337] 0.3680796 0.2549445 0.3032381 0.4608276 0.4150288 0.4659906
#> [343] 0.2004289 0.2549445 0.2427123 0.3313829 0.3107840 0.4615425
#> [349] 0.2435066 0.3873812 0.4206889 4.1635500 0.3733750 0.3827213
#> [355] 0.2795679 0.5529403 0.2283354 0.3208981 0.3011994 0.3367047
#> [361] 0.3195213 0.4481983 0.3730837 0.2032619 0.3999312 0.3571447
#> [367] 0.4222775 0.3108634 0.3291324 0.2721015 0.3871164 0.4358601
#> [373] 0.1576160 0.6055495 0.3055151 0.4057296 0.2549445 0.3171913
#> [379] 0.3288411 0.4929969 0.4813824 0.2777145 0.1764410 0.3012523
#> [385] 0.5739893 0.6060261 0.2968042 0.3102545 0.3583892 0.5016548
#> [391] 0.2689772 0.3094866 0.4387990 0.4001695 0.3255315 0.2965660
#> [397] 0.3785644 0.3951654 0.2754258 0.2769467 0.1793005 0.2899733
#> [403] 0.4221187 0.3721041
#>
#>
#> [[16]]
#> [[16]]$mz
#> [1] 151.1480 155.0143 167.0685 172.7877 184.0291 184.0790 184.1153
#> [8] 185.0764 185.9857 186.1843 187.0790 196.0749 202.2123 219.2129
#> [15] 220.2066 234.7273 237.2222 238.2253 409.9084 457.0517 464.5440
#> [22] 547.4710 547.4901 547.5090 547.6064 548.4763 549.4712 549.4825
#> [29] 549.4898 582.2481 658.4004 687.4150 687.4344 687.4437 687.4698
#> [36] 688.3187 688.3638 688.3927 688.4127 688.4534 688.4892 688.5143
#> [43] 688.5367 688.5535 688.7914 689.0914 689.2649 689.3398 689.3723
#> [50] 689.4106 689.4578 689.4917 689.5239 689.5600 689.6068 690.2496
#> [57] 690.4173 690.4316 690.4610 690.4772 690.5037 690.5284 690.8605
#> [64] 691.4221 810.1620 1242.6007 1591.5430
#>
#> [[16]]$intensity
#> [1] 56.9162830 19.2180960 18.7587950 1.2293006 8.3482630
#> [6] 1363.6547000 24.1678240 73.5792900 5.0355940 3.3577352
#> [11] 9.8287660 4.1482906 1.0380725 83.5124700 12.6527970
#> [16] 1.5100064 83.4093800 15.5803740 1.8597900 2.3121533
#> [21] 1.7664148 1546.5845000 49.0248870 36.2823450 32.2292440
#> [26] 601.5592000 52.3609120 33.8133770 36.3679600 1.7048835
#> [31] 5.5174790 12.7721920 68.4601700 32.0780400 98.1621300
#> [36] 11.8094440 6.3222613 36.1252370 6.6576800 889.2506000
#> [41] 1301.7072000 39.6674580 22.1292550 10.4319920 10.3971250
#> [46] 6.7275686 23.3144020 24.6901680 19.4545560 28.4750580
#> [51] 448.5612500 724.0131000 99.5097500 37.7234420 4.8453608
#> [56] 11.6946745 32.5976330 76.3473800 172.3418700 132.6151400
#> [61] 194.4206500 5.9318900 1.2036765 23.4994010 2.0331890
#> [66] 1.0478578 0.9981019
#>
#>
#> [[17]]
#> [[17]]$mz
#> [1] 221.0873 281.0498 355.0657 503.1129 551.1719 815.2109 873.2607 874.2649
#> [9] 874.3089 875.2434 875.2625 875.2862 876.2699 877.2638
#>
#> [[17]]$intensity
#> [1] 99.057846 49.647755 99.334900 132.098430 5.310822 64.343390
#> [7] 290.572940 357.748320 24.153889 106.529755 204.054810 26.993818
#> [13] 44.469600 40.590275
#>
#>