Mercurial > repos > recetox > isolib

diff test-data/test8.msp @ 7:06f2d0d6d107 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit aec90552d259748822d040248a9e1265759cc198
author recetox
date Tue, 01 Jul 2025 09:28:32 +0000
parents f0fe957df1cc
children
line wrap: on
line diff
--- a/test-data/test8.msp	Thu Jun 12 09:17:20 2025 +0000
+++ b/test-data/test8.msp	Tue Jul 01 09:28:32 2025 +0000
@@ -5,6 +5,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 170.021284986
+group: QCmix+
 Num Peaks: 1
 170.021285308091 100
 
@@ -15,6 +16,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 123.080928096
+group: QCmix+
 Num Peaks: 2
 123.080928588091 100
 125.077978478091 31.9957761351637
@@ -26,6 +28,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 112.015805682
+group: QCmix+
 Num Peaks: 1
 112.015806004091 100
 
@@ -36,6 +39,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 108.045532652
+group: QCmix+
 Num Peaks: 1
 108.045533094091 100
 
@@ -46,6 +50,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 131.025131556
+group: QCmix+
 Num Peaks: 1
 131.025132008091 100
 
@@ -57,6 +62,7 @@
 ionization_mode: positive
 precursor_mz: 264.079038272
 retention_time: 1.1
+group: QCmix+
 Num Peaks: 1
 264.079038714091 100
 
@@ -68,6 +74,7 @@
 ionization_mode: positive
 precursor_mz: 261.03209571
 retention_time: 4.2
+group: QCmix+
 Num Peaks: 3
 261.032096102091 100
 263.029145992091 63.9915522703273
@@ -81,6 +88,7 @@
 ionization_mode: positive
 precursor_mz: 244.092796516
 retention_time: 0.8
+group: QCmix+
 Num Peaks: 1
 244.092796998091 100
 
@@ -92,6 +100,7 @@
 ionization_mode: positive
 precursor_mz: 261.03209571
 retention_time: 3.9
+group: QCmix+
 Num Peaks: 3
 261.032096102091 100
 263.029145992091 63.9915522703273
@@ -104,6 +113,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 187.122974448
+group: QCmix+
 Num Peaks: 2
 187.122974920091 100
 188.126329760091 12.9788739512787
@@ -116,6 +126,7 @@
 ionization_mode: positive
 precursor_mz: 232.027419388
 retention_time: 0.5
+group: QCmix+
 Num Peaks: 1
 232.027419580091 100
 
@@ -127,6 +138,7 @@
 ionization_mode: positive
 precursor_mz: 313.085268612
 retention_time: 2.3
+group: QCmix+
 Num Peaks: 2
 313.085268814091 100
 314.088623654091 14.0604467805519
@@ -138,6 +150,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 111.044055432
+group: QCmix+
 Num Peaks: 1
 111.044055884091 100
 
@@ -148,6 +161,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 261.006349596
+group: QCmix+
 Num Peaks: 1
 261.006349778091 100
 
@@ -159,6 +173,7 @@
 ionization_mode: positive
 precursor_mz: 214.029741494
 retention_time: 1.3
+group: QCmix+
 Num Peaks: 1
 214.029741546091 100
 
@@ -170,6 +185,7 @@
 ionization_mode: positive
 precursor_mz: 274.980742702
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 1
 274.980742474091 100
 
@@ -180,6 +196,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 140.03421902
+group: QCmix+
 Num Peaks: 1
 140.034219482091 100
 
@@ -191,6 +208,7 @@
 ionization_mode: positive
 precursor_mz: 182.1287881
 retention_time: 1.6
+group: QCmix+
 Num Peaks: 1
 182.128788582091 100
 
@@ -202,6 +220,7 @@
 ionization_mode: positive
 precursor_mz: 158.969784094
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 1
 158.969783866091 100
 
@@ -212,6 +231,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 128.986846172
+group: QCmix+
 Num Peaks: 3
 128.986846684091 100
 130.983896574091 63.9915522703273
@@ -225,6 +245,7 @@
 ionization_mode: positive
 precursor_mz: 152.070604528
 retention_time: 1.5
+group: QCmix+
 Num Peaks: 1
 152.070604990091 100
 
@@ -236,6 +257,7 @@
 ionization_mode: positive
 precursor_mz: 153.054620116
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 1
 153.054620568091 100
 
@@ -247,6 +269,7 @@
 ionization_mode: positive
 precursor_mz: 195.101570308
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 2
 195.101570760091 100
 196.104925600091 11.8973011220055
@@ -258,6 +281,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 241.064139244
+group: QCmix+
 Num Peaks: 2
 241.064139446091 100
 242.067494286091 10.8157282927322
@@ -270,6 +294,7 @@
 ionization_mode: positive
 precursor_mz: 215.07027018
 retention_time: 7.2
+group: QCmix+
 Num Peaks: 2
 215.070270632091 100
 216.073625472091 14.0604467805519
@@ -282,6 +307,7 @@
 ionization_mode: positive
 precursor_mz: 150.12772548
 retention_time: 5.1
+group: QCmix+
 Num Peaks: 2
 150.127725942091 100
 151.131080782091 10.8157282927322
@@ -294,6 +320,7 @@
 ionization_mode: positive
 precursor_mz: 192.138290164
 retention_time: 5.8
+group: QCmix+
 Num Peaks: 2
 192.138290626091 100
 193.141645466091 12.9788739512787
@@ -306,6 +333,7 @@
 ionization_mode: positive
 precursor_mz: 162.971196108
 retention_time: 0.8
+group: QCmix+
 Num Peaks: 3
 162.971196620091 100
 164.968246510091 63.9915522703273
@@ -319,6 +347,7 @@
 ionization_mode: positive
 precursor_mz: 215.07027018
 retention_time: 7.16
+group: QCmix+
 Num Peaks: 2
 215.070270632091 100
 216.073625472091 14.0604467805519
@@ -331,6 +360,7 @@
 ionization_mode: positive
 precursor_mz: 197.927472724
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 3
 197.927473276091 100
 199.924523166091 95.987328405491
@@ -343,6 +373,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 400.951157752
+group: QCmix+
 Num Peaks: 1
 400.951157674091 100
 
@@ -353,6 +384,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 250.870164948
+group: QCmix+
 Num Peaks: 3
 250.870167000091 51.3993104846887
 252.868120100091 100
@@ -366,6 +398,7 @@
 ionization_mode: positive
 precursor_mz: 229.122305752
 retention_time: 7.1
+group: QCmix+
 Num Peaks: 2
 229.122306204091 100
 230.125661044091 16.2235924390984
@@ -378,6 +411,7 @@
 ionization_mode: positive
 precursor_mz: 183.08044094
 retention_time: 7.2
+group: QCmix+
 Num Peaks: 2
 183.080441392091 100
 184.083796232091 14.0604467805519
@@ -390,6 +424,7 @@
 ionization_mode: positive
 precursor_mz: 428.89118767
 retention_time: 7.4
+group: QCmix+
 Num Peaks: 4
 428.891188162091 52.0902090209021
 430.888238052091 100
@@ -403,6 +438,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 207.137955816
+group: QCmix+
 Num Peaks: 2
 207.137956268091 100
 208.141311108091 14.0604467805519
@@ -415,6 +451,7 @@
 ionization_mode: positive
 precursor_mz: 334.168066068
 retention_time: 7.6
+group: QCmix+
 Num Peaks: 3
 334.168066580091 100
 335.171421420091 19.468310926918
@@ -428,6 +465,7 @@
 ionization_mode: positive
 precursor_mz: 358.976804598
 retention_time: 7.4
+group: QCmix+
 Num Peaks: 5
 358.976805000091 100
 359.980159840091 12.9788739512787
@@ -443,6 +481,7 @@
 ionization_mode: positive
 precursor_mz: 452.940897048
 retention_time: 7.24
+group: QCmix+
 Num Peaks: 4
 452.940897210091 100
 453.944252050091 12.9788739512787
@@ -456,6 +495,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 230.893251404
+group: QCmix+
 Num Peaks: 4
 230.893251976091 78.1353135313531
 232.890301866091 100
@@ -469,6 +509,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 692.58809419
+group: QCmix+
 Num Peaks: 5
 694.586052402091 31.7026694196172
 696.584005502091 77.0989657270331
@@ -484,6 +525,7 @@
 ionization_mode: positive
 precursor_mz: 279.159085184
 retention_time: 8.04
+group: QCmix+
 Num Peaks: 2
 279.159085636091 100
 280.162440476091 17.3051652683716
@@ -496,6 +538,22 @@
 ionization_mode: positive
 precursor_mz: 436.945982428
 retention_time: 7.07
+group: QCmix+
+Num Peaks: 4
+436.945982590091 100
+437.949337430091 12.9788739512787
+438.943032480091 63.9915522703273
+440.940082370091 10.2372969049151
+
+NAME: Fipronil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4N4O1Cl2F6S1
+charge: 1
+ionization_mode: positive
+precursor_mz: 436.945982428
+retention_time: 7.07
+group: PM5+
 Num Peaks: 4
 436.945982590091 100
 437.949337430091 12.9788739512787
@@ -509,6 +567,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 500.944770632
+group: QCmix+
 Num Peaks: 1
 500.944770474091 100
 
@@ -519,6 +578,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 406.691189084
+group: QCmix+
 Num Peaks: 5
 406.691192736091 17.6125941220095
 408.689145836091 68.5324139795849
@@ -533,6 +593,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 414.980978572
+group: QCmix+
 Num Peaks: 1
 414.980978724091 100
 
@@ -544,6 +605,7 @@
 ionization_mode: positive
 precursor_mz: 288.958438504
 retention_time: 5.65
+group: QCmix+
 Num Peaks: 5
 288.958439046091 100
 289.961793886091 12.9788739512787
@@ -558,6 +620,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 464.977785012
+group: QCmix+
 Num Peaks: 1
 464.977785124091 100
 
@@ -569,6 +632,7 @@
 ionization_mode: positive
 precursor_mz: 854.338231312
 retention_time: 8
+group: QCmix+
 Num Peaks: 3
 854.338231774091 100
 855.341586614091 50.8339229758415
@@ -582,6 +646,7 @@
 ionization_mode: positive
 precursor_mz: 328.102692504
 retention_time: 3
+group: QCmix+
 Num Peaks: 2
 328.102692966091 100
 329.106047806091 15.1420196098251
@@ -594,6 +659,7 @@
 ionization_mode: positive
 precursor_mz: 235.180489324
 retention_time: 1.7
+group: QCmix+
 Num Peaks: 2
 235.180489796091 100
 236.183844636091 15.1420196098251
@@ -606,6 +672,7 @@
 ionization_mode: positive
 precursor_mz: 318.922182182
 retention_time: 6.3
+group: QCmix+
 Num Peaks: 4
 318.922182614091 78.1353135313531
 320.919232504091 100
@@ -620,6 +687,7 @@
 ionization_mode: positive
 precursor_mz: 587.286410936
 retention_time: 6.8
+group: QCmix+
 Num Peaks: 2
 587.286411428091 100
 588.289766268091 35.6919033660164
@@ -631,6 +699,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 245.088045484
+group: QCmix+
 Num Peaks: 1
 245.088045976091 100
 
@@ -642,6 +711,7 @@
 ionization_mode: positive
 precursor_mz: 183.09888494
 retention_time: 1
+group: QCmix+
 Num Peaks: 1
 183.098885452091 100
 
@@ -652,6 +722,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 201.014488256
+group: QCmix+
 Num Peaks: 1
 201.014488568091 100
 
@@ -663,6 +734,7 @@
 ionization_mode: positive
 precursor_mz: 372.232190548
 retention_time: 7.1
+group: QCmix+
 Num Peaks: 2
 372.232191010091 100
 373.235545850091 28.1208935611038
@@ -675,6 +747,7 @@
 ionization_mode: positive
 precursor_mz: 366.111817708
 retention_time: 1.2
+group: QCmix+
 Num Peaks: 2
 366.111817920091 100
 367.115172760091 17.3051652683716
@@ -686,6 +759,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 603.101431752
+group: QCmix+
 Num Peaks: 2
 603.101431934091 100
 604.104786774091 25.9577479025574
@@ -697,6 +771,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 200.963931992
+group: QCmix+
 Num Peaks: 1
 200.963932074091 100
 
@@ -708,6 +783,7 @@
 ionization_mode: positive
 precursor_mz: 227.175403944
 retention_time: 4.2
+group: QCmix+
 Num Peaks: 2
 227.175404416091 100
 228.178759256091 12.9788739512787
@@ -720,6 +796,7 @@
 ionization_mode: positive
 precursor_mz: 297.13326436
 retention_time: 2.2
+group: QCmix+
 Num Peaks: 2
 297.133264812091 100
 298.136619652091 16.2235924390984
@@ -732,6 +809,7 @@
 ionization_mode: positive
 precursor_mz: 177.102239004
 retention_time: 1
+group: QCmix+
 Num Peaks: 2
 177.102239476091 100
 178.105594316091 10.8157282927322
@@ -744,6 +822,7 @@
 ionization_mode: positive
 precursor_mz: 193.097153624
 retention_time: 0.9
+group: QCmix+
 Num Peaks: 2
 193.097154096091 100
 194.100508936091 10.8157282927322
@@ -755,6 +834,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 405.154393728
+group: QCmix+
 Num Peaks: 2
 405.154394180091 100
 406.157749020091 22.7130294147377
@@ -767,6 +847,7 @@
 ionization_mode: positive
 precursor_mz: 722.395746188
 retention_time: 6
+group: QCmix+
 Num Peaks: 2
 722.395746650091 100
 723.399101490091 36.7734761952896
@@ -779,6 +860,7 @@
 ionization_mode: positive
 precursor_mz: 825.406919992
 retention_time: 5.6
+group: QCmix+
 Num Peaks: 3
 825.406920484091 100
 826.410275324091 49.7523501465683
@@ -791,6 +873,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 636.658149176
+group: QCmix+
 Num Peaks: 7
 638.656107528091 31.7026694196172
 640.654060628091 77.0989657270331
@@ -808,6 +891,7 @@
 ionization_mode: positive
 precursor_mz: 589.191567084
 retention_time: 7.3
+group: QCmix+
 Num Peaks: 2
 589.191567536091 100
 590.194922376091 31.3656120489235
@@ -820,6 +904,7 @@
 ionization_mode: positive
 precursor_mz: 455.178591804
 retention_time: 3.3
+group: QCmix+
 Num Peaks: 2
 455.178592336091 100
 456.181947176091 21.6314565854645
@@ -832,6 +917,7 @@
 ionization_mode: positive
 precursor_mz: 441.16294174
 retention_time: 2.6
+group: QCmix+
 Num Peaks: 2
 441.162942272091 100
 442.166297112091 20.5498837561912
@@ -843,6 +929,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 309.079120612
+group: QCmix+
 Num Peaks: 2
 309.079120794091 100
 310.082475634091 16.2235924390984
@@ -855,6 +942,7 @@
 ionization_mode: positive
 precursor_mz: 332.140495656
 retention_time: 4.3
+group: QCmix+
 Num Peaks: 2
 332.140496118091 100
 333.143850958091 18.3867380976448
@@ -866,6 +954,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 229.101176384
+group: QCmix+
 Num Peaks: 2
 229.101176836091 100
 230.104531676091 19.468310926918
@@ -878,6 +967,7 @@
 ionization_mode: positive
 precursor_mz: 315.252985568
 retention_time: 7.7
+group: QCmix+
 Num Peaks: 2
 315.252986020091 100
 316.256340860091 19.468310926918
@@ -889,6 +979,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 253.101176384
+group: QCmix+
 Num Peaks: 2
 253.101176836091 100
 254.104531676091 21.6314565854645
@@ -900,6 +991,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 277.101176384
+group: QCmix+
 Num Peaks: 2
 277.101176836091 100
 278.104531676091 23.7946022440109
@@ -911,6 +1003,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 358.851692208
+group: QCmix+
 Num Peaks: 6
 358.851692840091 52.0902090209021
 360.848742730091 100
@@ -927,6 +1020,7 @@
 ionization_mode: positive
 precursor_mz: 391.284285696
 retention_time: 8
+group: QCmix+
 Num Peaks: 2
 391.284286148091 100
 392.287640988091 25.9577479025574
@@ -939,6 +1033,7 @@
 ionization_mode: positive
 precursor_mz: 391.284285696
 retention_time: 8.04
+group: QCmix+
 Num Peaks: 2
 391.284286148091 100
 392.287640988091 25.9577479025574
@@ -951,6 +1046,7 @@
 ionization_mode: positive
 precursor_mz: 547.399315448
 retention_time: 9.9
+group: QCmix+
 Num Peaks: 2
 547.399315900091 100
 548.402670740091 35.6919033660164
@@ -962,6 +1058,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 702.926333968
+group: QCmix+
 Num Peaks: 8
 702.926337620091 17.6125941220095
 704.924290720091 68.5324139795849
@@ -979,6 +1076,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 873.499482984
+group: PM4+
 Num Peaks: 3
 873.499483436091 100
 874.502838276091 51.9154958051147
@@ -992,6 +1090,7 @@
 ionization_mode: positive
 precursor_mz: 223.074500032
 retention_time: 4.13
+group: PM4+
 Num Peaks: 3
 223.074500554091 100
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@@ -1005,6 +1104,7 @@
 ionization_mode: positive
 precursor_mz: 228.127742544
 retention_time: 5.66
+group: PM4+
 Num Peaks: 1
 228.127742776091 100
 
@@ -1016,6 +1116,7 @@
 ionization_mode: positive
 precursor_mz: 294.196473736
 retention_time: 7.97
+group: PM4+
 Num Peaks: 2
 294.196474218091 100
 295.199829058091 20.5498837561912
@@ -1028,6 +1129,7 @@
 ionization_mode: positive
 precursor_mz: 404.124096644
 retention_time: 7.51
+group: PM4+
 Num Peaks: 2
 404.124097126091 100
 405.127451966091 23.7946022440109
@@ -1040,6 +1142,7 @@
 ionization_mode: positive
 precursor_mz: 326.175069596
 retention_time: 7.6
+group: PM4+
 Num Peaks: 2
 326.175070058091 100
 327.178424898091 21.6314565854645
@@ -1052,6 +1155,7 @@
 ionization_mode: positive
 precursor_mz: 364.094626356
 retention_time: 7.68
+group: PM4+
 Num Peaks: 3
 364.094626848091 100
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@@ -1065,6 +1169,7 @@
 ionization_mode: positive
 precursor_mz: 343.039944364
 retention_time: 7.4
+group: PM4+
 Num Peaks: 5
 343.039944896091 100
 344.043299736091 19.468310926918
@@ -1080,6 +1185,7 @@
 ionization_mode: positive
 precursor_mz: 475.087824636
 retention_time: 7.31
+group: PM4+
 Num Peaks: 3
 475.087825078091 100
 476.091179918091 21.6314565854645
@@ -1093,6 +1199,7 @@
 ionization_mode: positive
 precursor_mz: 237.123368372
 retention_time: 4.92
+group: PM4+
 Num Peaks: 2
 237.123368844091 100
 238.126723684091 12.9788739512787
@@ -1105,6 +1212,7 @@
 ionization_mode: positive
 precursor_mz: 412.043707328
 retention_time: 7.43
+group: PM4+
 Num Peaks: 5
 412.043707810091 100
 413.047062650091 16.2235924390984
@@ -1120,6 +1228,7 @@
 ionization_mode: positive
 precursor_mz: 481.978068148
 retention_time: 7.3
+group: PM4+
 Num Peaks: 9
 481.978069510091 100
 482.981424350091 19.468310926918
@@ -1139,6 +1248,7 @@
 ionization_mode: positive
 precursor_mz: 303.019877616
 retention_time: 7.93
+group: PM4+
 Num Peaks: 4
 303.019878168091 100
 304.023233008091 15.1420196098251
@@ -1153,6 +1263,7 @@
 ionization_mode: positive
 precursor_mz: 199.08256618
 retention_time: 3.61
+group: PM4+
 Num Peaks: 1
 199.082566672091 100
 
@@ -1164,6 +1275,7 @@
 ionization_mode: positive
 precursor_mz: 226.13387348
 retention_time: 7.39
+group: PM4+
 Num Peaks: 2
 226.133873962091 100
 227.137228802091 15.1420196098251
@@ -1176,6 +1288,7 @@
 ionization_mode: positive
 precursor_mz: 167.10397032
 retention_time: 0.81
+group: PM4+
 Num Peaks: 1
 167.103970832091 100
 
@@ -1187,6 +1300,7 @@
 ionization_mode: positive
 precursor_mz: 327.170318564
 retention_time: 7.58
+group: PM4+
 Num Peaks: 2
 327.170319036091 100
 328.173673876091 20.5498837561912
@@ -1199,6 +1313,7 @@
 ionization_mode: positive
 precursor_mz: 203.113866308
 retention_time: 1.54
+group: PM4+
 Num Peaks: 1
 203.113866800091 100
 
@@ -1209,6 +1324,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 899.515133048
+group: PM4+
 Num Peaks: 3
 899.515133500091 100
 900.518488340091 54.0786414636612
@@ -1221,6 +1337,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 900.510382016
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 Num Peaks: 3
 900.510382478091 100
 901.513737318091 52.997068634388
@@ -1233,6 +1350,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 375.133933056
+group: PM4+
 Num Peaks: 2
 375.133933528091 100
 376.137288368091 23.7946022440109
@@ -1245,6 +1363,7 @@
 ionization_mode: positive
 precursor_mz: 307.180489324
 retention_time: 9.68
+group: PM4+
 Num Peaks: 2
 307.180489796091 100
 308.183844636091 21.6314565854645
@@ -1257,6 +1376,7 @@
 ionization_mode: positive
 precursor_mz: 302.070910144
 retention_time: 7.28
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 Num Peaks: 4
 302.070910666091 100
 303.074265506091 15.1420196098251
@@ -1271,6 +1391,7 @@
 ionization_mode: positive
 precursor_mz: 422.207432344
 retention_time: 8.51
+group: PM4+
 Num Peaks: 2
 422.207432826091 100
 423.210787666091 25.9577479025574
@@ -1283,6 +1404,7 @@
 ionization_mode: positive
 precursor_mz: 230.053572472
 retention_time: 1.75
+group: PM4+
 Num Peaks: 1
 230.053572894091 100
 
@@ -1293,6 +1415,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 464.958655288
+group: PM4+
 Num Peaks: 4
 464.958655720091 100
 465.962010560091 14.0604467805519
@@ -1307,6 +1430,7 @@
 ionization_mode: positive
 precursor_mz: 249.047009872
 retention_time: 7.07
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 Num Peaks: 2
 249.047010304091 100
 250.050365144091 12.9788739512787
@@ -1319,6 +1443,7 @@
 ionization_mode: positive
 precursor_mz: 459.086601512
 retention_time: 7.62
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 Num Peaks: 3
 459.086602014091 100
 460.089956854091 22.7130294147377
@@ -1332,6 +1457,7 @@
 ionization_mode: positive
 precursor_mz: 324.120589412
 retention_time: 7.01
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 Num Peaks: 2
 324.120589814091 100
 325.123944654091 18.3867380976448
@@ -1344,6 +1470,7 @@
 ionization_mode: positive
 precursor_mz: 302.138684088
 retention_time: 7.04
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 Num Peaks: 2
 302.138684550091 100
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@@ -1356,6 +1483,7 @@
 ionization_mode: positive
 precursor_mz: 331.120781528
 retention_time: 7.09
+group: PM4+
 Num Peaks: 3
 331.120782030091 100
 332.124136870091 19.468310926918
@@ -1369,6 +1497,7 @@
 ionization_mode: positive
 precursor_mz: 297.055594428
 retention_time: 5.14
+group: PM4+
 Num Peaks: 4
 297.055594960091 100
 298.058949800091 15.1420196098251
@@ -1383,6 +1512,7 @@
 ionization_mode: positive
 precursor_mz: 256.05957824
 retention_time: 3.88
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 Num Peaks: 2
 256.059578772091 100
 258.056628662091 31.9957761351637
@@ -1394,6 +1524,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 875.515133048
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 Num Peaks: 3
 875.515133500091 100
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@@ -1407,6 +1538,7 @@
 ionization_mode: positive
 precursor_mz: 314.138684088
 retention_time: 7.6
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 Num Peaks: 2
 314.138684550091 100
 315.142039390091 19.468310926918
@@ -1419,6 +1551,7 @@
 ionization_mode: positive
 precursor_mz: 412.131011864
 retention_time: 7.54
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 Num Peaks: 3
 412.131012356091 100
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@@ -1432,6 +1565,7 @@
 ionization_mode: positive
 precursor_mz: 224.118223416
 retention_time: 7.5
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 Num Peaks: 2
 224.118223898091 100
 225.121578738091 15.1420196098251
@@ -1444,6 +1578,7 @@
 ionization_mode: positive
 precursor_mz: 270.148854848
 retention_time: 7.26
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 Num Peaks: 2
 270.148855310091 100
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@@ -1456,6 +1591,7 @@
 ionization_mode: positive
 precursor_mz: 507.125021072
 retention_time: 7.64
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 Num Peaks: 2
 507.125021444091 100
 508.128376284091 25.9577479025574
@@ -1468,6 +1604,7 @@
 ionization_mode: positive
 precursor_mz: 280.154334152
 retention_time: 6.64
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 Num Peaks: 2
 280.154334614091 100
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@@ -1480,6 +1617,7 @@
 ionization_mode: positive
 precursor_mz: 369.217268756
 retention_time: 7.21
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 Num Peaks: 2
 369.217269228091 100
 370.220624068091 23.7946022440109
@@ -1492,6 +1630,7 @@
 ionization_mode: positive
 precursor_mz: 640.384393656
 retention_time: 8.67
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 Num Peaks: 2
 640.384394118091 100
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@@ -1504,6 +1643,7 @@
 ionization_mode: positive
 precursor_mz: 289.121450224
 retention_time: 7.08
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 Num Peaks: 3
 289.121450746091 100
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@@ -1517,6 +1657,7 @@
 ionization_mode: positive
 precursor_mz: 271.0956294
 retention_time: 1.69
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 Num Peaks: 3
 271.095629922091 100
 272.098984762091 11.8973011220055
@@ -1530,6 +1671,7 @@
 ionization_mode: positive
 precursor_mz: 279.133933056
 retention_time: 5.4
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 Num Peaks: 2
 279.133933528091 100
 280.137288368091 15.1420196098251
@@ -1542,6 +1684,7 @@
 ionization_mode: positive
 precursor_mz: 368.110418652
 retention_time: 7.33
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 Num Peaks: 2
 368.110419054091 100
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@@ -1553,6 +1696,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 339.21660006
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 Num Peaks: 2
 339.216600512091 100
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@@ -1565,6 +1709,7 @@
 ionization_mode: positive
 precursor_mz: 376.038085792
 retention_time: 7.67
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 Num Peaks: 5
 376.038086364091 100
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 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
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 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1592,6 +1738,7 @@
 ionization_mode: positive
 precursor_mz: 218.103635972
 retention_time: 1.47
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 Num Peaks: 2
 218.103636474091 100
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@@ -1604,6 +1751,7 @@
 ionization_mode: positive
 precursor_mz: 218.11755472
 retention_time: 5.83
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 Num Peaks: 2
 218.117555182091 100
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@@ -1616,6 +1764,7 @@
 ionization_mode: positive
 precursor_mz: 200.118223416
 retention_time: 6.88
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 Num Peaks: 2
 200.118223898091 100
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@@ -1628,6 +1777,7 @@
 ionization_mode: positive
 precursor_mz: 322.143769468
 retention_time: 8.01
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 Num Peaks: 2
 322.143769930091 100
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 ionization_mode: positive
 precursor_mz: 308.003973456
 retention_time: 8.34
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 Num Peaks: 5
 308.003973958091 100
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 ionization_mode: positive
 precursor_mz: 395.148914424
 retention_time: 8.44
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 Num Peaks: 2
 395.148914876091 100
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 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
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 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1679,6 +1832,7 @@
 ionization_mode: positive
 precursor_mz: 298.27405536
 retention_time: 5.76
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 Num Peaks: 2
 298.274055822091 100
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 ionization_mode: positive
 precursor_mz: 353.222354136
 retention_time: 7.29
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 Num Peaks: 2
 353.222354608091 100
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@@ -1703,6 +1858,7 @@
 ionization_mode: positive
 precursor_mz: 334.168066068
 retention_time: 7.71
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 Num Peaks: 3
 334.168066580091 100
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 ionization_mode: positive
 precursor_mz: 226.166236228
 retention_time: 4.22
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 Num Peaks: 2
 226.166236730091 100
 227.169591570091 10.8157282927322
@@ -1728,6 +1885,7 @@
 ionization_mode: positive
 precursor_mz: 294.100380432
 retention_time: 7.19
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 Num Peaks: 3
 294.100380944091 100
 295.103735784091 15.1420196098251
@@ -1741,6 +1899,7 @@
 ionization_mode: positive
 precursor_mz: 409.136967748
 retention_time: 7.58
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 Num Peaks: 2
 409.136968160091 100
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@@ -1753,6 +1912,7 @@
 ionization_mode: positive
 precursor_mz: 336.031937792
 retention_time: 7.57
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 Num Peaks: 5
 336.031938344091 100
 337.035293184091 15.1420196098251
@@ -1768,6 +1928,7 @@
 ionization_mode: positive
 precursor_mz: 210.999430812
 retention_time: 7.84
+group: PM5+
 Num Peaks: 1
 210.999430744091 100
 
@@ -1779,6 +1940,7 @@
 ionization_mode: positive
 precursor_mz: 317.164187628
 retention_time: 7.1
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 Num Peaks: 2
 317.164187850091 100
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 ionization_mode: positive
 precursor_mz: 306.163459356
 retention_time: 7.55
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 Num Peaks: 2
 306.163459568091 100
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@@ -1803,6 +1966,7 @@
 ionization_mode: positive
 precursor_mz: 236.073975656
 retention_time: 6.69
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 Num Peaks: 2
 236.073975848091 100
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@@ -1815,6 +1979,7 @@
 ionization_mode: positive
 precursor_mz: 360.139468372
 retention_time: 7.81
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 Num Peaks: 3
 360.139468594091 100
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@@ -1828,6 +1993,7 @@
 ionization_mode: positive
 precursor_mz: 250.015999176
 retention_time: 3.5
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 Num Peaks: 2
 250.015999438091 100
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@@ -1840,6 +2006,7 @@
 ionization_mode: positive
 precursor_mz: 325.052050336
 retention_time: 7.4
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 Num Peaks: 3
 325.052050588091 100
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@@ -1853,6 +2020,7 @@
 ionization_mode: positive
 precursor_mz: 396.989897928
 retention_time: 6.87
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 Num Peaks: 4
 396.989898150091 100
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@@ -1867,6 +2035,7 @@
 ionization_mode: positive
 precursor_mz: 287.094770676
 retention_time: 6.95
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 Num Peaks: 2
 287.094770858091 100
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@@ -1879,6 +2048,7 @@
 ionization_mode: positive
 precursor_mz: 312.116509164
 retention_time: 7.28
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 Num Peaks: 2
 312.116509376091 100
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@@ -1891,6 +2061,22 @@
 ionization_mode: positive
 precursor_mz: 436.945982428
 retention_time: 7.08
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+
+NAME: Fipronil (M+H)
+msLevel: MS1
+PRECURSORTYPE: [M+H]+
+FORMULA: C12H4N4O1Cl2F6S1
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+ionization_mode: positive
+precursor_mz: 436.945982428
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 Num Peaks: 4
 436.945982590091 100
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@@ -1905,6 +2091,7 @@
 ionization_mode: positive
 precursor_mz: 683.030599724
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 Num Peaks: 2
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 ionization_mode: positive
 precursor_mz: 364.073736536
 retention_time: 7.14
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 Num Peaks: 2
 364.073736668091 100
 365.077091508091 15.1420196098251
@@ -1929,6 +2117,7 @@
 ionization_mode: positive
 precursor_mz: 353.108502592
 retention_time: 8.01
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 Num Peaks: 3
 353.108502824091 100
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 ionization_mode: positive
 precursor_mz: 299.084874688
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 Num Peaks: 2
 299.084874890091 100
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 charge: 1
 ionization_mode: positive
 precursor_mz: 340.048548756
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 Num Peaks: 2
 340.048548948091 100
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@@ -1965,6 +2156,7 @@
 ionization_mode: positive
 precursor_mz: 272.153957292
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 Num Peaks: 2
 272.153957524091 100
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@@ -1977,6 +2169,7 @@
 ionization_mode: positive
 precursor_mz: 215.096108068
 retention_time: 5.56
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 Num Peaks: 1
 215.096108290091 100
 
@@ -1988,6 +2181,7 @@
 ionization_mode: positive
 precursor_mz: 242.143392608
 retention_time: 6.31
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 Num Peaks: 2
 242.143392840091 100
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 ionization_mode: positive
 precursor_mz: 351.162456312
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 Num Peaks: 2
 351.162456494091 100
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 charge: 1
 ionization_mode: positive
 precursor_mz: 344.03856446
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 Num Peaks: 4
 344.038564732091 100
 345.041919572091 15.1420196098251
@@ -2025,6 +2221,7 @@
 ionization_mode: positive
 precursor_mz: 365.1448881
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 Num Peaks: 3
 365.144888332091 100
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 ionization_mode: positive
 precursor_mz: 214.11209248
 retention_time: 4.97
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 Num Peaks: 1
 214.112092712091 100
 
@@ -2049,6 +2247,7 @@
 ionization_mode: positive
 precursor_mz: 386.98914898
 retention_time: 5.92
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 Num Peaks: 4
 386.989149222091 100
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 ionization_mode: positive
 precursor_mz: 242.143392608
 retention_time: 6.31
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 Num Peaks: 2
 242.143392840091 100
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@@ -2075,6 +2275,7 @@
 ionization_mode: positive
 precursor_mz: 202.043344224
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 Num Peaks: 2
 202.043344436091 100
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 ionization_mode: positive
 precursor_mz: 253.030920968
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 Num Peaks: 3
 253.030921220091 100
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@@ -2100,6 +2302,7 @@
 ionization_mode: positive
 precursor_mz: 292.02656386
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 Num Peaks: 2
 292.026564122091 100
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@@ -2111,6 +2314,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 219.116174816
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 Num Peaks: 1
 219.116175018091 100
 
@@ -2121,6 +2325,7 @@
 charge: 1
 ionization_mode: positive
 precursor_mz: 190.043344224
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 Num Peaks: 1
 190.043344436091 100