Mercurial > repos > recetox > matchms

comparison test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 4:ba5e9bd05d5b draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de
author recetox
date Tue, 18 Oct 2022 11:00:55 +0000
parents 30e680e555d4
children
comparison
equal deleted inserted replaced
3:9f8532c99845 4:ba5e9bd05d5b
1 NAME: Perylene_2H12
2 SCANNUMBER: -1
3 RETENTIONTIME: -1
4 RETENTIONINDEX: 2876
5 PRECURSORMZ: 264.16858
6 PRECURSORTYPE: [M]+
7 IONMODE: Positive
8 SPECTRUMTYPE: Centroid
9 FORMULA: C20H12
10 INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N
11 INCHI:
12 SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
13 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14 COLLISIONENERGY: 70eV
15 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16 INSTRUMENTTYPE: GC-EI-Orbitrap
17 IONIZATION: EI+
18 LICENSE: CC BY-NC
19 COMMENT:
20 Num Peaks: 33
21 116.05576 29277
22 118.06992 49651
23 128.0558 37001
24 130.06996 78584
25 130.57159 17533
26 132.08408 65686
27 132.5858 12593
28 207.0322 39569
29 222.08282 13141
30 223.06346 20762
31 225.04277 18058
32 227.02202 26370
33 232.11204 30354
34 236.1405 22796
35 252.09322 8564
36 256.11212 41765
37 257.11557 8688
38 258.12622 21742
39 259.13446 11564
40 260.14041 248997
41 261.14358 51721
42 262.15466 33597
43 263.16254 63732
44 264.16858 829577
45 265.01968 18286
46 265.17191 176460
47 266.17523 18876
48 283.03036 10261
49 287.00632 11352
50 295.10288 26727
51 299.06152 33379
52 359.0282 67046
53 400.98447 17406
54
55 NAME: Perylene 1 NAME: Perylene
56 SCANNUMBER: -1 2 SCANNUMBER: -1
57 RETENTIONTIME: -1 3 RETENTIONTIME: -1
58 RETENTIONINDEX: 2886.9 4 RETENTIONINDEX: 2886.9
59 PRECURSORMZ: 252.09323 5 PRECURSORMZ: 252.09323
89 250.07765 641789 35 250.07765 641789
90 251.07967 137600 36 251.07967 137600
91 252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" 37 252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"
92 253.09656 402252 38 253.09656 402252
93 254.09985 39987 39 254.09985 39987
94
95 NAME: Phenanthrene_2H10
96 SCANNUMBER: -1
97 RETENTIONTIME: -1
98 RETENTIONINDEX: 1827.1
99 PRECURSORMZ: 188.14029
100 PRECURSORTYPE: [M]+
101 IONMODE: Positive
102 SPECTRUMTYPE: Centroid
103 FORMULA: C14H10
104 INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N
105 INCHI:
106 SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
107 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
108 COLLISIONENERGY: 70eV
109 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
110 INSTRUMENTTYPE: GC-EI-Orbitrap
111 IONIZATION: EI+
112 LICENSE: CC BY-NC
113 COMMENT:
114 Num Peaks: 17
115 76.02767 185421
116 78.0418 256858
117 80.05586 881271
118 90.04181 200162
119 92.06206 537968
120 94.06999 628791
121 156.08402 836513
122 158.09808 477819
123 160.11218 2421148
124 161.11554 310248
125 176.10866 308983
126 184.11224 2784543
127 185.11562 445833
128 186.12637 1283282
129 188.14029 15115275
130 189.1436 2312386
131 190.14688 151400
132 40
133 NAME: Phenanthrene 41 NAME: Phenanthrene
134 SCANNUMBER: -1 42 SCANNUMBER: -1
135 RETENTIONTIME: -1 43 RETENTIONTIME: -1
136 RETENTIONINDEX: 1832.9 44 RETENTIONINDEX: 1832.9
209 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" 117 176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
210 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 118 177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
211 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" 119 178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
212 179.08081 1778803 120 179.08081 1778803
213 180.08418 132922 121 180.08418 132922
214
215 NAME: Acenaphthylene
216 SCANNUMBER: -1
217 RETENTIONTIME: -1
218 RETENTIONINDEX: 1501
219 PRECURSORMZ: 152.06192
220 PRECURSORTYPE: [M]+
221 IONMODE: Positive
222 SPECTRUMTYPE: Centroid
223 FORMULA: C12H8
224 INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N
225 INCHI:
226 SMILES: C1=CC2=C3C1=CC=CC3=CC=C2
227 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
228 COLLISIONENERGY: 70eV
229 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
230 INSTRUMENTTYPE: GC-EI-Orbitrap
231 IONIZATION: EI+
232 LICENSE: CC BY-NC
233 COMMENT:
234 Num Peaks: 19
235 74.01511 482670 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
236 75.02295 550365 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
237 76.03077 725415 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
238 77.03858 588033 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
239 86.01511 256400 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
240 87.02298 375648 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
241 91.05425 2992018 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
242 92.06201 1652944 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
243 93.06988 906934 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
244 98.01514 483853
245 99.02294 312809 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
246 126.04639 589350
247 149.03862 414697 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
248 150.04639 3781501
249 151.05417 3142749 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
250 152.06192 21881232 "Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False"
251 153.06525 2807302
252 169.0647 1124323
253 179.06026 753608
254 122
255 NAME: Acenaphthene 123 NAME: Acenaphthene
256 SCANNUMBER: -1 124 SCANNUMBER: -1
257 RETENTIONTIME: -1 125 RETENTIONTIME: -1
258 RETENTIONINDEX: 1528.3 126 RETENTIONINDEX: 1528.3
410 229.10123 1791323 278 229.10123 1791323
411 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" 279 230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
412 231.11214 3536976 280 231.11214 3536976
413 232.11542 320231 281 232.11542 320231
414 282
415 NAME: Retene
416 SCANNUMBER: -1
417 RETENTIONTIME: -1
418 RETENTIONINDEX: 2236.2
419 PRECURSORMZ: 234.14029
420 PRECURSORTYPE: [M]+
421 IONMODE: Positive
422 SPECTRUMTYPE: Centroid
423 FORMULA: C18H18
424 INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N
425 INCHI:
426 SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1
427 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
428 COLLISIONENERGY: 70eV
429 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
430 INSTRUMENTTYPE: GC-EI-Orbitrap
431 IONIZATION: EI+
432 LICENSE: CC BY-NC
433 COMMENT:
434 Num Peaks: 43
435 76.03078 50868 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
436 88.03078 70382 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
437 89.0386 88033 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
438 91.05428 47890 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
439 93.52686 48069
440 94.53472 185982
441 101.03864 312792 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
442 101.54031 57167
443 102.04642 124380 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
444 106.53469 49550
445 107.54251 62893
446 108.03382 55874
447 150.04642 46085
448 152.06197 86605
449 163.05409 91938 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
450 164.06198 53769
451 165.06982 159435 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
452 176.06198 128470 "Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False"
453 177.06981 45635 "Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True"
454 178.07764 230278 "Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False"
455 179.08545 79354 "Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True"
456 187.05412 120708 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
457 188.06204 91728
458 189.06981 885109 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
459 190.07764 398580
460 191.08542 575438 "Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True"
461 192.08876 165350
462 200.06201 88262
463 201.06982 93849 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
464 202.07764 1208429
465 203.08548 1460292 "Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True"
466 204.09332 2204384
467 205.09653 422698
468 213.06987 103841 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
469 215.08559 233458 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
470 216.09346 72731
471 217.10126 319326 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
472 218.1091 123726
473 219.11678 4416866 "Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True"
474 220.12013 809848
475 221.12337 74338
476 234.14029 2126373 "Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False"
477 235.14362 414935
478
479 NAME: Benzo[b]naphtho[2,1-d]thiophene 283 NAME: Benzo[b]naphtho[2,1-d]thiophene
480 SCANNUMBER: -1 284 SCANNUMBER: -1
481 RETENTIONTIME: -1 285 RETENTIONTIME: -1
482 RETENTIONINDEX: 2419.3 286 RETENTIONINDEX: 2419.3
483 PRECURSORMZ: 234.04965 287 PRECURSORMZ: 234.04965
560 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" 364 215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
561 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" 365 216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
562 217.09671 444170 366 217.09671 444170
563 218.09999 37976 367 218.09999 37976
564 368
565 NAME: Benzo[ghi]fluoranthene
566 SCANNUMBER: -1
567 RETENTIONTIME: -1
568 RETENTIONINDEX: 2407.2
569 PRECURSORMZ: 226.07765
570 PRECURSORTYPE: [M]+
571 IONMODE: Positive
572 SPECTRUMTYPE: Centroid
573 FORMULA: C18H10
574 INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N
575 INCHI:
576 SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1
577 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
578 COLLISIONENERGY: 70eV
579 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
580 INSTRUMENTTYPE: GC-EI-Orbitrap
581 IONIZATION: EI+
582 LICENSE: CC BY-NC
583 COMMENT:
584 Num Peaks: 18
585 99.02298 74026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
586 100.03078 76805
587 111.02295 69221 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
588 112.03079 455744
589 112.53246 95630
590 113.0386 418250 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
591 113.54031 80939
592 120.02825 78267
593 198.0463 104790
594 200.06209 61742
595 222.04649 263025
596 223.05458 234728 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
597 224.06213 1414000
598 225.06988 649979
599 226.07765 5398062 "Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False"
600 227.08095 1080509
601 228.08421 96418
602 243.08046 146566
603
604 NAME: Triphenylene
605 SCANNUMBER: -1
606 RETENTIONTIME: -1
607 RETENTIONINDEX: 2463.8
608 PRECURSORMZ: 228.09323
609 PRECURSORTYPE: [M]+
610 IONMODE: Positive
611 SPECTRUMTYPE: Centroid
612 FORMULA: C18H12
613 INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N
614 INCHI:
615 SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21
616 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
617 COLLISIONENERGY: 70eV
618 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
619 INSTRUMENTTYPE: GC-EI-Orbitrap
620 IONIZATION: EI+
621 LICENSE: CC BY-NC
622 COMMENT:
623 Num Peaks: 21
624 87.023 21883 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
625 88.03081 43908 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
626 99.02294 15810 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
627 100.03076 39425
628 112.03074 54678
629 112.53249 16725
630 113.03855 85780 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
631 114.54812 18547
632 150.04651 16066
633 187.05397 17106 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
634 199.054 17572 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
635 200.06192 62309
636 201.06988 27046 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
637 202.07762 30228
638 224.06203 99131
639 225.06992 37748 "Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9"
640 226.07767 470951
641 227.0809 136683
642 228.09323 1468276 "Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False"
643 229.0966 330870
644 230.09992 31249
645
646 NAME: Benzanthracene/Benzophenanthrene
647 SCANNUMBER: -1
648 RETENTIONTIME: -1
649 RETENTIONINDEX: 2470
650 PRECURSORMZ: 228.09334
651 PRECURSORTYPE: [M]+
652 IONMODE: Positive
653 SPECTRUMTYPE: Centroid
654 FORMULA: C18H12
655 INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N
656 INCHI:
657 SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
658 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
659 COLLISIONENERGY: 70eV
660 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
661 INSTRUMENTTYPE: GC-EI-Orbitrap
662 IONIZATION: EI+
663 LICENSE: CC BY-NC
664 COMMENT:
665 Num Peaks: 25
666 87.023 29895 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
667 88.03081 29575 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
668 100.03081 62182
669 101.03866 62926 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
670 112.03082 136963
671 112.53252 31293
672 113.03862 258577 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
673 113.54034 76555
674 114.04646 77393
675 126.53779 29136
676 187.05421 34215 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
677 198.04637 30913
678 200.06204 111911
679 201.06996 44166 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
680 202.07771 85990
681 222.04651 26859
682 223.0547 30182 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
683 224.06221 233297
684 225.04309 131688
685 226.0778 1030767
686 227.08568 527629 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
687 228.09334 2527935 "Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False"
688 229.09665 496974
689 230.09999 43345
690 243.08054 27970
691
692 NAME: Benzofluoranthene 369 NAME: Benzofluoranthene
693 SCANNUMBER: -1 370 SCANNUMBER: -1
694 RETENTIONTIME: -1 371 RETENTIONTIME: -1
695 RETENTIONINDEX: 2770 372 RETENTIONINDEX: 2770
696 PRECURSORMZ: 252.09328 373 PRECURSORMZ: 252.09328
762 250.07776 357881 439 250.07776 357881
763 251.08008 71136 440 251.08008 71136
764 252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" 441 252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"
765 253.09663 333537 442 253.09663 333537
766 254.09987 34334 443 254.09987 34334
767
768 NAME: Benzo[e]pyrene
769 SCANNUMBER: -1
770 RETENTIONTIME: -1
771 RETENTIONINDEX: 2844
772 PRECURSORMZ: 252.09329
773 PRECURSORTYPE: [M]+
774 IONMODE: Positive
775 SPECTRUMTYPE: Centroid
776 FORMULA: C20H12
777 INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N
778 INCHI:
779 SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34
780 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
781 COLLISIONENERGY: 70eV
782 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
783 INSTRUMENTTYPE: GC-EI-Orbitrap
784 IONIZATION: EI+
785 LICENSE: CC BY-NC
786 COMMENT:
787 Num Peaks: 23
788 112.03076 105103
789 113.03858 219030 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
790 113.54031 43944
791 124.03078 161778
792 124.53243 44731
793 125.0386 299139 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
794 125.54024 88489
795 126.04641 165612
796 126.54808 52843
797 222.04643 56887
798 223.05454 37614 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
799 224.06213 120740
800 225.04291 54186
801 225.07074 43806 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
802 226.07771 94525
803 246.04645 39094
804 248.06213 239626
805 249.07086 106182 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
806 250.07774 1176289
807 251.08101 278055
808 252.09329 3415897 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False"
809 253.09662 736694
810 254.09998 75914
811
812 NAME: Benzo(a)pyrene
813 SCANNUMBER: -1
814 RETENTIONTIME: -1
815 RETENTIONINDEX: 2858
816 PRECURSORMZ: 252.09325
817 PRECURSORTYPE: [M]+
818 IONMODE: Positive
819 SPECTRUMTYPE: Centroid
820 FORMULA: C20H12
821 INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N
822 INCHI:
823 SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45
824 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
825 COLLISIONENERGY: 70eV
826 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
827 INSTRUMENTTYPE: GC-EI-Orbitrap
828 IONIZATION: EI+
829 LICENSE: CC BY-NC
830 COMMENT:
831 Num Peaks: 24
832 112.03072 41789
833 113.03854 102449 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
834 113.54023 17847
835 124.03072 50756
836 124.5324 15287
837 125.03855 73592 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
838 125.54018 19254
839 126.04639 83828
840 126.54799 22756
841 222.04634 20379
842 223.02725 14338
843 224.06204 53296
844 225.04283 38026
845 225.07071 18857 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
846 226.04164 41069
847 227.02206 20138
848 246.04645 13372
849 248.06201 78718
850 249.06969 29683
851 250.07767 353758
852 251.07976 82006
853 252.09325 1333784 "Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False"
854 253.09656 273223
855 254.09993 27594
856 444
857 NAME: Indeno[1,2,3-cd]pyrene 445 NAME: Indeno[1,2,3-cd]pyrene
858 SCANNUMBER: -1 446 SCANNUMBER: -1
859 RETENTIONTIME: -1 447 RETENTIONTIME: -1
860 RETENTIONINDEX: 3177 448 RETENTIONINDEX: 3177
895 275.08582 65296 483 275.08582 65296
896 276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" 484 276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
897 277.09662 241507 485 277.09662 241507
898 300.06079 11698 486 300.06079 11698
899 487
900 NAME: Benzo(g,h,i)perylene
901 SCANNUMBER: -1
902 RETENTIONTIME: -1
903 RETENTIONINDEX: 3243.5
904 PRECURSORMZ: 276.09338
905 PRECURSORTYPE: [M]+
906 IONMODE: Positive
907 SPECTRUMTYPE: Centroid
908 FORMULA: C22H12
909 INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N
910 INCHI:
911 SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1
912 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
913 COLLISIONENERGY: 70eV
914 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
915 INSTRUMENTTYPE: GC-EI-Orbitrap
916 IONIZATION: EI+
917 LICENSE: CC BY-NC
918 COMMENT:
919 Num Peaks: 20
920 124.03084 57676
921 125.03864 75005 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
922 135.02298 31763 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
923 136.03082 148977
924 136.53224 42591
925 137.03864 290356 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
926 137.54022 73415
927 138.04645 288373
928 138.5481 68616
929 246.0464 27591
930 248.0621 40108
931 270.04657 37125
932 272.06229 168489
933 273.07129 65870 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
934 274.07788 671532
935 275.08588 230288
936 276.09338 2681866 "Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
937 277.09671 627125
938 278.10919 90114
939 299.06168 30645
940
941 NAME: Anthanthrene
942 SCANNUMBER: -1
943 RETENTIONTIME: -1
944 RETENTIONINDEX: 3283.5
945 PRECURSORMZ: 276.09341
946 PRECURSORTYPE: [M]+
947 IONMODE: Positive
948 SPECTRUMTYPE: Centroid
949 FORMULA: C22H12
950 INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N
951 INCHI:
952 SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45
953 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
954 COLLISIONENERGY: 70eV
955 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
956 INSTRUMENTTYPE: GC-EI-Orbitrap
957 IONIZATION: EI+
958 LICENSE: CC BY-NC
959 COMMENT:
960 Num Peaks: 67
961 75.02609 7848
962 76.03082 5636
963 78.04644 4705 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
964 81.06992 4757 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
965 91.05429 8761 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
966 92.06209 5304 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
967 94.04138 4844
968 107.04915 5991
969 109.10132 5291 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
970 113.0386 4377 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
971 124.03089 12111
972 125.03851 6595 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
973 128.06204 4649 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
974 133.01353 8187
975 134.99268 8240
976 136.03084 22008
977 137.00851 57020
978 137.54024 17475
979 138.04643 26812
980 149.04485 22197
981 152.02367 8499
982 164.94891 4889
983 169.03465 6062
984 180.98021 5262
985 182.9593 5875
986 192.0004 9008 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
987 193.04991 13837
988 195.99535 4850
989 198.95444 11144
990 198.99089 6135
991 205.01685 4360
992 208.03192 6489
993 213.16377 4412
994 221.08435 9000
995 222.08383 4367
996 223.02727 7661
997 225.04291 60247
998 227.02212 98115
999 227.03964 39180
1000 230.98065 6118
1001 240.94675 7323
1002 246.04691 4686
1003 248.06224 10349
1004 254.96277 6951
1005 266.99921 23300
1006 267.99826 4466
1007 270.04721 4916
1008 272.06244 7952
1009 273.07007 11079 "Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9"
1010 274.07779 41885
1011 275.08585 28068
1012 276.09341 430870 "Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False"
1013 277.09665 105495
1014 278.10895 19622
1015 282.05005 5444
1016 284.02939 6470
1017 285.07898 4518
1018 295.1033 4876
1019 299.06165 33777
1020 324.98645 13722
1021 345.04611 4428
1022 359.02838 17527
1023 360.02811 5838
1024 402.05512 4892
1025 415.03705 6324
1026 415.10632 5095
1027 429.08853 4883
1028
1029 NAME: Dibenzanthracene 488 NAME: Dibenzanthracene
1030 SCANNUMBER: -1 489 SCANNUMBER: -1
1031 RETENTIONTIME: -1 490 RETENTIONTIME: -1
1032 RETENTIONINDEX: 3190.5 491 RETENTIONINDEX: 3190.5
1033 PRECURSORMZ: 278.10898 492 PRECURSORMZ: 278.10898
1066 276.09341 448922 525 276.09341 448922
1067 277.0958 79173 526 277.0958 79173
1068 278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" 527 278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"
1069 279.11237 717099 528 279.11237 717099
1070 280.11584 67309 529 280.11584 67309
1071
1072 NAME: Coronene
1073 SCANNUMBER: -1
1074 RETENTIONTIME: -1
1075 RETENTIONINDEX: 3652.6
1076 PRECURSORMZ: 300.09329
1077 PRECURSORTYPE: [M]+
1078 IONMODE: Positive
1079 SPECTRUMTYPE: Centroid
1080 FORMULA: C24H12
1081 INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N
1082 INCHI:
1083 SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1
1084 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1085 COLLISIONENERGY: 70eV
1086 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1087 INSTRUMENTTYPE: GC-EI-Orbitrap
1088 IONIZATION: EI+
1089 LICENSE: CC BY-NC
1090 COMMENT:
1091 Num Peaks: 47
1092 73.04683 19280
1093 76.03081 7509 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
1094 89.03863 8585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
1095 93.06995 10072 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
1096 117.06995 6686 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1097 135.06249 13427
1098 148.03076 46436
1099 149.04483 106848
1100 149.54024 25138
1101 150.04416 22522
1102 150.54814 16485
1103 151.02406 8591
1104 153.0033 11328
1105 163.05736 9815 "Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7"
1106 164.94899 12741
1107 164.98532 6751
1108 178.96458 8493
1109 189.02164 7513
1110 194.99593 9849
1111 196.97514 24424
1112 198.95432 13089
1113 208.03178 7724
1114 209.0116 17798
1115 210.99088 14151
1116 211.06046 11994
1117 228.02112 10567
1118 230.00078 15014
1119 265.01987 30260
1120 266.0188 19136
1121 267.99832 8145
1122 270.97546 10257
1123 284.02945 24072
1124 285.0097 15805
1125 294.04626 18167
1126 296.0621 47886
1127 297.07056 8987
1128 298.0777 119660
1129 300.09329 666404 "Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False"
1130 301.0581 175570
1131 302.05737 27042
1132 310.97104 7476
1133 324.98639 18845
1134 328.03519 7000
1135 345.0459 6943
1136 355.06979 23103
1137 387.07178 8677
1138 564.14606 7303
1139
1140 530
1141 NAME: Dicofol 531 NAME: Dicofol
1142 SCANNUMBER: -1 532 SCANNUMBER: -1
1143 RETENTIONTIME: -1 533 RETENTIONTIME: -1
1144 RETENTIONINDEX: 2379.7 534 RETENTIONINDEX: 2379.7
1271 182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" 661 182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"
1272 183.07573 414740 662 183.07573 414740
1273 223.06351 69496 663 223.06351 69496
1274 227.02197 62326 664 227.02197 62326
1275 299.06146 94478 665 299.06146 94478
1276
1277 NAME: 2-tert-Butyl-4-methoxyphenol
1278 SCANNUMBER: -1
1279 RETENTIONTIME: -1
1280 RETENTIONINDEX: 1497.8
1281 PRECURSORMZ: 180.11436
1282 PRECURSORTYPE: [M]+
1283 IONMODE: Positive
1284 SPECTRUMTYPE: Centroid
1285 FORMULA: C11H16O2
1286 INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N
1287 INCHI:
1288 SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C
1289 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1290 COLLISIONENERGY: 70eV
1291 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1292 INSTRUMENTTYPE: GC-EI-Orbitrap
1293 IONIZATION: EI+
1294 LICENSE: CC BY-NC
1295 COMMENT:
1296 Num Peaks: 49
1297 77.03859 148040 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
1298 78.04644 81250 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
1299 79.05425 191027 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
1300 81.06992 60999 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
1301 85.06483 56103 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
1302 85.1012 78052 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
1303 89.03861 25230 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
1304 91.05427 261518 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
1305 92.06208 45801 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
1306 93.06994 52345 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
1307 94.04137 59264 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
1308 95.08556 94663 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
1309 103.05424 74495 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
1310 104.0621 36061 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
1311 105.06993 159997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1312 107.04917 109957 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
1313 108.0569 29716 "Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False"
1314 109.06484 229106 "Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True"
1315 110.03627 83531 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False"
1316 110.10904 29407
1317 111.11685 44510 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
1318 115.05424 114320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1319 116.06207 25313 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
1320 121.06479 54930 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
1321 122.07259 70647 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
1322 123.04398 40776 "Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True"
1323 123.11684 44255 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
1324 124.0519 124316 "Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False"
1325 125.05968 65723 "Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True"
1326 131.04916 55631 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True"
1327 131.08557 78310 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
1328 132.05707 23954 "Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
1329 133.06482 46405 "Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
1330 135.04405 66827 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
1331 135.11682 64142 "Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
1332 136.08829 24182 "Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False"
1333 137.05969 2336158 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
1334 137.09605 42377 "Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True"
1335 138.06303 206506
1336 145.10114 79338 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
1337 149.05959 65174 "Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True"
1338 150.06747 69978 "Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False"
1339 159.11673 29901
1340 165.09094 1455061 "Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True"
1341 166.0943 149393
1342 173.13234 32473
1343 180.11436 901463 "Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False"
1344 181.11768 96620
1345 225.04283 28440
1346
1347 NAME: Butylated hydroxytoluene
1348 SCANNUMBER: -1
1349 RETENTIONTIME: -1
1350 RETENTIONINDEX: 1516.1
1351 PRECURSORMZ: 220.18211
1352 PRECURSORTYPE: [M]+
1353 IONMODE: Positive
1354 SPECTRUMTYPE: Centroid
1355 FORMULA: C15H24O
1356 INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N
1357 INCHI:
1358 SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
1359 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1360 COLLISIONENERGY: 70eV
1361 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1362 INSTRUMENTTYPE: GC-EI-Orbitrap
1363 IONIZATION: EI+
1364 LICENSE: CC BY-NC
1365 COMMENT:
1366 Num Peaks: 42
1367 77.03859 134136 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
1368 79.05426 103607 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
1369 91.05428 396111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
1370 103.05424 62436 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
1371 105.06992 363669 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1372 107.08556 51196 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
1373 115.05426 348690 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1374 116.06208 93517 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
1375 117.06988 225217 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1376 119.08556 202423 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
1377 121.06481 417214 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
1378 128.06206 270274 "Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
1379 129.06987 256685 "Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
1380 130.07773 115685
1381 131.08557 165398 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
1382 133.0648 259464 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
1383 135.08044 219286 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
1384 137.09607 102006 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
1385 141.06985 160286 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
1386 142.07773 90025
1387 143.0855 90030 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
1388 144.09331 50491 "Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False"
1389 145.10115 488194 "Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True"
1390 146.10443 74618
1391 147.0804 127152 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
1392 149.04483 224567
1393 149.09605 299547 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
1394 153.06985 51751 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
1395 155.06029 63349
1396 157.1011 88745 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
1397 159.11678 136371 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
1398 161.09602 326534 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
1399 163.11169 90720 "Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
1400 165.06982 50287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
1401 167.08545 69472 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
1402 177.1273 1719075 "Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O"
1403 178.13065 221533
1404 189.12729 232148 "Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True"
1405 205.15862 4918040 "Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True"
1406 206.16196 746214
1407 220.18211 1306466 "Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False"
1408 221.18544 205624
1409
1410 NAME: Bumetrizole
1411 SCANNUMBER: -1
1412 RETENTIONTIME: -1
1413 RETENTIONINDEX: 2541.5
1414 PRECURSORMZ: 315.1131
1415 PRECURSORTYPE: [M]+
1416 IONMODE: Positive
1417 SPECTRUMTYPE: Centroid
1418 FORMULA: C17H18ClN3O
1419 INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N
1420 INCHI:
1421 SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C
1422 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
1423 COLLISIONENERGY: 70eV
1424 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
1425 INSTRUMENTTYPE: GC-EI-Orbitrap
1426 IONIZATION: EI+
1427 LICENSE: CC BY-NC
1428 COMMENT:
1429 Num Peaks: 91
1430 70.07765 2758 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
1431 73.04681 2496
1432 76.01814 5431 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
1433 77.03857 12175 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
1434 78.04641 9137 "Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False"
1435 79.05421 9113 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
1436 80.06201 4129 "Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False"
1437 81.06988 5108 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
1438 81.92357 1197
1439 83.08552 2993 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
1440 85.10117 1070 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
1441 87.044 2339
1442 90.03381 3983 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
1443 91.05424 21818 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True"
1444 92.06204 8184 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False"
1445 93.06988 5852 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True"
1446 97.1012 2266 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
1447 98.99957 5500 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
1448 104.06205 3841 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
1449 105.06988 3275 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
1450 114.01049 850 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
1451 115.05419 20472 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
1452 116.04944 2148 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
1453 117.0698 9297 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
1454 119.0855 77410 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
1455 120.08881 3310
1456 121.06477 7318 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
1457 123.11674 2310 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
1458 124.12006 1158
1459 125.13232 3489 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
1460 126.01049 11273 "Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
1461 129.06976 5386 "Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
1462 131.04918 10642
1463 132.08066 781 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
1464 135.11678 2136 "Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
1465 137.13232 1063 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
1466 139.05412 1332 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
1467 139.14819 981 "Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19"
1468 143.08536 3112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
1469 145.06483 7698 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
1470 146.07251 4089 "Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
1471 147.08032 11953 "Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
1472 150.04437 1866 "Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O"
1473 153.00317 1216
1474 154.01648 5686 "Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
1475 154.06477 1891 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
1476 155.08525 885 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
1477 157.10074 1272 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
1478 160.07561 4335 "Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True"
1479 163.14798 1416 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
1480 164.06174 1161 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
1481 165.16365 914
1482 166.07764 2284 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
1483 167.05536 5703
1484 169.03461 2231
1485 171.95161 1450
1486 175.09918 4848 "Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False"
1487 181.06461 2843 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
1488 184.08809 5495 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
1489 192.98012 1036
1490 194.09618 903 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
1491 196.97493 1301
1492 205.19484 1403
1493 207.0321 3998 "Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O"
1494 209.01146 3403 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
1495 210.99089 3166 "Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO"
1496 214.04167 2518 "Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN"
1497 219.21068 1091
1498 223.06366 1876 "Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O"
1499 229.00099 1068
1500 230.03664 3270 "Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO"
1501 258.12753 1685
1502 259.06796 853 "Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O"
1503 266.99875 1221
1504 272.05844 26223 "Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O"
1505 273.06094 8035
1506 274.05554 29276
1507 295.21634 4699
1508 299.06143 3988
1509 301.09305 23735
1510 303.09021 8836
1511 315.1131 22960 "Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False"
1512 316.11664 21027
1513 325.98615 858
1514 341.01709 1332
1515 355.06982 3136
1516 356.06986 1160
1517 361.02457 983
1518 415.03641 2420
1519 475.1413 1914
1520 489.12488 1010
1521 666
1522 NAME: 4-Methylbenzophenone 667 NAME: 4-Methylbenzophenone
1523 SCANNUMBER: -1 668 SCANNUMBER: -1
1524 RETENTIONTIME: -1 669 RETENTIONTIME: -1
1525 RETENTIONINDEX: 1786.6 670 RETENTIONINDEX: 1786.6
8580 428.77124 284870 7725 428.77124 284870
8581 429.7648 701857 7726 429.7648 701857
8582 430.76816 99014 7727 430.76816 99014
8583 431.76166 130159 7728 431.76166 130159
8584 7729
8585 NAME: Octachlorodibenzo-p-dioxin
8586 SCANNUMBER: -1
8587 RETENTIONTIME: -1
8588 RETENTIONINDEX: 3097.6
8589 PRECURSORMZ: 459.731994628906
8590 PRECURSORTYPE: [M]+
8591 IONMODE: Positive
8592 SPECTRUMTYPE: Centroid
8593 FORMULA: C12Cl8O2
8594 INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N
8595 INCHI:
8596 SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
8597 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8598 COLLISIONENERGY: 70eV
8599 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8600 INSTRUMENTTYPE: GC-EI-Orbitrap
8601 IONIZATION: EI+
8602 LICENSE: CC BY-NC
8603 COMMENT:
8604 Num Peaks:116
8605 86.96284 152850 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
8606 94.96788 239590 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
8607 96.99346 87799
8608 110.96273 114622 "Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO"
8609 117.93659 359364
8610 119.93364 223023
8611 129.93657 302727
8612 130.93495 82831
8613 131.93361 200652
8614 141.93649 689576
8615 142.93977 59425
8616 143.93352 445251
8617 145.93051 72386
8618 148.41933 79480
8619 152.9052 225100 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
8620 154.90224 187580
8621 156.89922 73039 "Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O"
8622 164.9052 460092 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
8623 165.90375 401875
8624 166.90222 513947
8625 167.90077 135082
8626 168.89911 103602
8627 176.90511 173874
8628 178.90212 197917
8629 180.8998 198509 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
8630 182.89697 147795
8631 187.87392 90256
8632 189.87096 122665
8633 189.93616 75301
8634 191.86795 53964
8635 191.9332 50139
8636 192.89995 61539
8637 192.97934 65334
8638 193.89824 134402
8639 194.89677 103783
8640 195.90477 65367
8641 196.3868 99036
8642 197.38533 212194
8643 198.38394 233394
8644 199.38245 117042
8645 208.03032 55635
8646 208.89481 56523 "Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True"
8647 210.89169 57425
8648 211.87384 102347
8649 213.87062 131912
8650 215.8683 83034
8651 224.905 51557 "Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3"
8652 226.90202 53531
8653 227.86868 263710
8654 228.8672 556384
8655 229.36853 71028
8656 229.86568 638022
8657 230.36752 75829
8658 230.86415 377642
8659 231.8627 168748
8660 259.87372 361524
8661 261.87076 438588
8662 263.86768 216522
8663 265.01871 58634
8664 281.0498 77710
8665 294.84228 134541 "Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5"
8666 296.83914 211413
8667 297.84692 53729
8668 298.8363 148479 "Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O"
8669 322.83701 119334 "Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O"
8670 324.83404 196829
8671 326.83106 131620 "Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2"
8672 329.81091 671851
8673 330.81381 68728
8674 331.80792 1248931
8675 332.81073 115450
8676 333.8049 1050052
8677 334.80844 87098
8678 335.802 452480
8679 337.79959 106110
8680 357.80579 73753
8681 359.80298 134925
8682 360.81082 92846
8683 361.79962 110291
8684 362.80664 83059
8685 363.79724 53112
8686 364.77988 147476 "Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7"
8687 366.77658 280943
8688 368.77356 257435 "Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O"
8689 370.77032 146837
8690 385.80014 72145
8691 387.79779 153094
8692 389.79483 149598
8693 392.77457 692002 "Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O"
8694 393.77716 73144
8695 394.77142 1546153
8696 395.77481 174372
8697 396.76843 1475247 "Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2"
8698 397.77173 166188
8699 398.76544 781156
8700 399.76901 82546
8701 400.76248 258550 "Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8"
8702 420.76907 98670
8703 421.77664 117510
8704 422.76605 197679
8705 423.77414 235030
8706 424.7634 232093 "Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8"
8707 425.77106 233312
8708 426.76028 125489
8709 427.76749 116257
8710 455.73807 1721167 "Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False"
8711 456.74152 231836
8712 457.73502 4361606
8713 458.73843 579205
8714 459.73202 4943510
8715 460.73538 588881
8716 461.72903 3108544
8717 462.73251 405061
8718 463.72565 1255405
8719 464.729 163001
8720 465.72256 319108
8721
8722 NAME: Octachlorodibenzofuran
8723 SCANNUMBER: -1
8724 RETENTIONTIME: -1
8725 RETENTIONINDEX: 3099.4
8726 PRECURSORMZ: 443.737091064453
8727 PRECURSORTYPE: [M]+
8728 IONMODE: Positive
8729 SPECTRUMTYPE: Centroid
8730 FORMULA: C12Cl8O
8731 INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N
8732 INCHI:
8733 SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
8734 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8735 COLLISIONENERGY: 70eV
8736 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8737 INSTRUMENTTYPE: GC-EI-Orbitrap
8738 IONIZATION: EI+
8739 LICENSE: CC BY-NC
8740 COMMENT:
8741 Num Peaks:90
8742 85.10082 65919
8743 100.96789 385179
8744 101.96637 241966
8745 118.45213 150077
8746 119.45072 165515
8747 131.99884 182914 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
8748 133.01292 51907
8749 135.93651 147384
8750 136.93504 185476
8751 137.93346 70169
8752 140.90544 78813 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
8753 151.02341 55816
8754 153.42073 326511
8755 154.41927 495821
8756 155.41785 288504
8757 156.41632 82981
8758 166.96735 97083 "Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl"
8759 167.90064 77361
8760 170.90501 152508
8761 171.90367 270425
8762 172.90216 233404
8763 173.90071 63412
8764 177.93626 51695
8765 185.90111 122353
8766 186.89976 102673
8767 188.38936 265664
8768 189.38796 552745
8769 189.88969 107189
8770 190.38648 546077
8771 190.88805 78749
8772 191.38504 236885
8773 191.9331 61601
8774 192.38359 91851
8775 201.93619 266223
8776 203.93329 188003
8777 207.03134 132069
8778 219.87137 213298
8779 220.86978 496748
8780 221.86832 548650
8781 222.37001 52022
8782 222.86685 369080
8783 223.865 134276
8784 236.90478 382427 "Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3"
8785 238.90184 360719
8786 240.89877 126353 "Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O"
8787 271.87357 125173
8788 273.871 179867
8789 275.86774 72611
8790 281.0498 139527
8791 306.84222 909590 "Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5"
8792 307.84509 105971
8793 308.83923 1426782
8794 309.84238 169295
8795 310.83624 877328 "Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O"
8796 311.83911 99026
8797 312.83341 301211
8798 341.81064 151210
8799 343.80789 273269
8800 344.81595 73481
8801 345.80493 216275
8802 347.80231 95024
8803 369.8056 106437
8804 371.80246 279845
8805 373.79965 258807
8806 375.79721 90909
8807 376.77945 601071 "Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7"
8808 378.77661 1272297
8809 379.77988 166892
8810 380.77359 1249623 "Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O"
8811 381.77725 149889
8812 382.7706 651579
8813 383.77374 81047
8814 384.76761 200420
8815 405.78195 120345
8816 406.77154 91663
8817 407.7793 237284
8818 408.76874 111082
8819 409.7764 246429
8820 411.77368 129598
8821 439.74307 1740748 "Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False"
8822 440.74649 215500
8823 441.74011 4398077
8824 442.74338 545661
8825 443.73706 4933406
8826 444.74054 622274
8827 445.7341 2981323
8828 446.7374 379784
8829 447.73117 1164640
8830 448.73438 155980
8831 449.7283 283923
8832
8833 NAME: 1,2,3,7,8-Pentachlorodibenzofuran
8834 SCANNUMBER: -1
8835 RETENTIONTIME: -1
8836 RETENTIONINDEX: 2496.1
8837 PRECURSORMZ: 339.857299804688
8838 PRECURSORTYPE: [M]+
8839 IONMODE: Positive
8840 SPECTRUMTYPE: Centroid
8841 FORMULA: C12H3Cl5O
8842 INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N
8843 INCHI:
8844 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl
8845 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8846 COLLISIONENERGY: 70eV
8847 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8848 INSTRUMENTTYPE: GC-EI-Orbitrap
8849 IONIZATION: EI+
8850 LICENSE: CC BY-NC
8851 COMMENT:
8852 Num Peaks:55
8853 83.98745 105554
8854 84.49139 117295
8855 85.0069 81587 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
8856 86.01471 65881 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
8857 96.98362 69583 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
8858 98.01469 75014
8859 101.97572 66595
8860 119.96384 198542
8861 120.96245 223881 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
8862 133.00674 69513 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
8863 134.01446 195220
8864 135.02229 158869 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
8865 137.44826 339121
8866 138.44679 441237
8867 139.44528 190882
8868 168.9299 287516
8869 168.98305 95445 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
8870 169.92839 467548
8871 169.99075 84986
8872 170.92697 298056
8873 171.92552 112322
8874 204.95964 973043 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
8875 205.96294 122257
8876 206.95666 618272
8877 207.95993 69300
8878 208.95361 103884
8879 238.92046 125541 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
8880 239.9285 217593
8881 240.9175 138614
8882 241.92558 217083
8883 243.92258 71414
8884 267.92322 236427
8885 269.92023 237717
8886 271.91733 70815
8887 274.89712 997129 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
8888 275.90021 118403
8889 276.89404 1267283
8890 277.89719 153331
8891 278.89105 610285 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
8892 279.89465 66627
8893 280.88828 138957
8894 302.89175 154947
8895 303.89969 67435
8896 304.8887 208637
8897 305.89682 89648
8898 306.88614 106276
8899 337.86044 3897879 "Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False"
8900 338.86359 499002
8901 339.85733 6338449
8902 340.86066 773682
8903 341.85431 3993722
8904 342.85776 526340
8905 343.85132 1244759
8906 344.8548 167498
8907 345.84818 196391
8908
8909 NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran
8910 SCANNUMBER: -1
8911 RETENTIONTIME: -1
8912 RETENTIONINDEX: 2705.7
8913 PRECURSORMZ: 373.818206787109
8914 PRECURSORTYPE: [M]+
8915 IONMODE: Positive
8916 SPECTRUMTYPE: Centroid
8917 FORMULA: C12H2Cl6O
8918 INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N
8919 INCHI:
8920 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl
8921 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
8922 COLLISIONENERGY: 70eV
8923 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
8924 INSTRUMENTTYPE: GC-EI-Orbitrap
8925 IONIZATION: EI+
8926 LICENSE: CC BY-NC
8927 COMMENT:
8928 Num Peaks:65
8929 83.98744 412015
8930 84.49141 124623
8931 85.0069 152672 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
8932 101.47177 204495
8933 102.4703 156132
8934 119.45998 240836
8935 119.95453 179991
8936 120.45853 249832
8937 131.97551 202530
8938 133.00667 168503 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
8939 134.01445 189245
8940 136.94434 305116
8941 137.9429 402370
8942 138.94133 165991
8943 154.42859 520850
8944 155.42709 845546
8945 155.92874 117302
8946 156.42569 542340
8947 157.42416 179120
8948 167.97522 106770
8949 168.98299 329337 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
8950 185.91031 347624
8951 186.90888 663026
8952 187.90735 533308
8953 188.90581 255553 "Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3"
8954 202.94388 127447 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
8955 203.95174 167654
8956 204.94099 112642
8957 205.94899 108339
8958 207.03136 103086
8959 238.92049 1641606 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
8960 239.92381 184924
8961 240.91753 1608416
8962 241.92052 181259
8963 242.91458 521865 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
8964 272.88165 101008 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
8965 273.88944 308456
8966 274.87851 154006
8967 275.88626 413618
8968 277.88336 188472
8969 301.88394 235275
8970 303.88104 297005
8971 305.87796 159281
8972 308.85779 1351186 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
8973 309.86139 149845
8974 310.8548 2167963
8975 311.85815 249103
8976 312.85193 1355125 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
8977 313.85529 166490
8978 314.84894 455049
8979 336.85239 121079
8980 337.86047 142662
8981 338.84961 204519
8982 339.85742 218386
8983 340.84668 140317
8984 341.85431 144647
8985 371.82129 5115768 "Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False"
8986 372.82462 654202
8987 373.81824 9910650
8988 374.82162 1264333
8989 375.81525 7910841
8990 376.81863 1012261
8991 377.81222 3347554
8992 378.8157 422024
8993 379.80924 791322
8994
8995 NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran
8996 SCANNUMBER: -1
8997 RETENTIONTIME: -1
8998 RETENTIONINDEX: 2904.4
8999 PRECURSORMZ: 407.779296875
9000 PRECURSORTYPE: [M]+
9001 IONMODE: Positive
9002 SPECTRUMTYPE: Centroid
9003 FORMULA: C12HCl7O
9004 INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N
9005 INCHI:
9006 SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl
9007 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9008 COLLISIONENERGY: 70eV
9009 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9010 INSTRUMENTTYPE: GC-EI-Orbitrap
9011 IONIZATION: EI+
9012 LICENSE: CC BY-NC
9013 COMMENT:
9014 Num Peaks:90
9015 83.98746 376209
9016 84.98595 121518 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
9017 85.00684 159961 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9018 85.10081 127922
9019 88.96796 105785
9020 100.96788 205292
9021 101.47176 176263
9022 101.96634 136797
9023 102.47031 92361
9024 118.45213 97448
9025 118.95608 240398
9026 119.45071 101937
9027 119.9546 278446
9028 131.97552 101912
9029 131.99883 264958 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11"
9030 133.01294 188561
9031 136.44045 367296
9032 136.93498 93958
9033 137.4389 477096
9034 137.94054 88290
9035 138.43749 228324
9036 153.9247 286998
9037 154.92322 443776 "Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3"
9038 155.92184 279849
9039 156.92032 92620
9040 167.92198 122585
9041 167.97524 366043
9042 168.92052 181349
9043 169.91911 115509
9044 171.40909 419970
9045 172.40755 825367
9046 172.90915 104987
9047 173.40611 641871
9048 174.4046 281677
9049 202.89078 403970
9050 202.944 841934 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
9051 203.88934 947057
9052 204.39101 105973
9053 204.88788 909038
9054 204.94095 265000
9055 205.38954 101075
9056 205.8864 463656
9057 206.8848 132521
9058 207.03133 193228
9059 237.91274 182245
9060 238.9021 123553
9061 239.90987 180184
9062 272.88147 1559710 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
9063 273.88473 188783
9064 274.87851 1967472
9065 275.88171 226367
9066 276.87549 995080 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
9067 277.87894 106244
9068 278.87271 227977
9069 281.04983 88708
9070 307.85013 273109
9071 308.83957 123730
9072 309.84702 444835
9073 310.85593 90927
9074 311.84406 272641
9075 313.84119 99158
9076 335.84497 178456
9077 337.84201 308611
9078 339.83884 212986
9079 342.81854 1073270 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
9080 343.82217 127639
9081 344.81561 2098039
9082 345.819 250194
9083 346.81262 1637648 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
9084 347.81592 199400
9085 348.80966 706381
9086 349.81357 89606
9087 350.80667 174577
9088 371.82111 162316
9089 372.81049 151024
9090 373.81836 289197
9091 374.80731 151048
9092 375.81519 263277
9093 377.81241 94918
9094 405.78232 3763135 "Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False"
9095 406.78564 465027
9096 407.7793 8475476
9097 408.78259 1075989
9098 409.77628 7859968
9099 410.77963 1047972
9100 411.77332 4179285
9101 412.77679 527053
9102 413.7702 1267749
9103 414.77383 189196
9104 415.76709 240505
9105
9106 NAME: 2,3,7,8-Tetrachlorodibenzofuran
9107 SCANNUMBER: -1
9108 RETENTIONTIME: -1
9109 RETENTIONINDEX: 2314.8
9110 PRECURSORMZ: 305.896606445313
9111 PRECURSORTYPE: [M]+
9112 IONMODE: Positive
9113 SPECTRUMTYPE: Centroid
9114 FORMULA: C12H4Cl4O
9115 INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N
9116 INCHI:
9117 SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl
9118 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9119 COLLISIONENERGY: 70eV
9120 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9121 INSTRUMENTTYPE: GC-EI-Orbitrap
9122 IONIZATION: EI+
9123 LICENSE: CC BY-NC
9124 COMMENT:
9125 Num Peaks:50
9126 71.98749 28411
9127 77.03822 28260 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
9128 85.1008 86395
9129 86.01472 50318 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
9130 89.03821 51646 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
9131 94.04089 33716
9132 96.98351 41558 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
9133 98.01466 42765
9134 102.98344 48420
9135 104.02518 37155 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
9136 104.06158 42255
9137 110.01463 27396
9138 120.46779 136392
9139 120.98332 63396 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
9140 121.02789 73399
9141 121.06422 38240
9142 121.4663 137706
9143 122.46484 48547
9144 134.01419 34757
9145 135.02212 40137 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
9146 151.94946 138970
9147 152.94801 189200
9148 153.94658 67989
9149 168.98296 27714 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
9150 170.99867 324558 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
9151 172.00198 31733
9152 172.99582 99975
9153 204.95969 75573 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
9154 205.96751 98260
9155 206.95651 58289
9156 207.03133 29502
9157 207.96443 50389
9158 233.96211 70246
9159 235.95912 44616
9160 240.93608 484495 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
9161 241.93962 74837
9162 242.93321 461599
9163 243.93634 62693
9164 244.93027 166505 "Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O"
9165 268.93112 73071 "Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True"
9166 270.92841 73606
9167 272.92474 26837
9168 303.89954 1993820
9169 304.90286 229804
9170 305.89658 2565849
9171 306.89993 322339
9172 307.89362 1203758
9173 308.89709 165586
9174 309.89066 239269
9175 310.89358 32689
9176
9177 NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin
9178 SCANNUMBER: -1
9179 RETENTIONTIME: -1
9180 RETENTIONINDEX: 2347.7
9181 PRECURSORMZ: 321.891296386719
9182 PRECURSORTYPE: [M]+
9183 IONMODE: Positive
9184 SPECTRUMTYPE: Centroid
9185 FORMULA: C12H4Cl4O2
9186 INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N
9187 INCHI:
9188 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl
9189 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9190 COLLISIONENERGY: 70eV
9191 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9192 INSTRUMENTTYPE: GC-EI-Orbitrap
9193 IONIZATION: EI+
9194 LICENSE: CC BY-NC
9195 COMMENT:
9196 Num Peaks:52
9197 74.01477 54881 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
9198 78.91744 22779
9199 85.0069 60096 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9200 91.03781 33116
9201 96.09285 26930
9202 96.98359 167172 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
9203 97.10075 29883
9204 97.98203 70632
9205 98.98053 60650
9206 99.11638 23190
9207 107.97556 25734
9208 108.98344 59347 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
9209 112.97827 50276 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
9210 114.97537 37844
9211 117.06934 21051
9212 124.03011 22352
9213 124.97852 19414 "Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True"
9214 128.46522 36920
9215 129.4637 46616
9216 141.92671 21644
9217 157.99087 37076
9218 158.99869 41348 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
9219 159.9469 107959
9220 160.9454 140120
9221 161.94397 70967
9222 193.96745 299120
9223 194.97096 49412
9224 195.96445 196711
9225 197.96149 21820
9226 209.01057 22494
9227 227.92824 22149
9228 228.93626 49185 "Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3"
9229 229.92534 26550
9230 230.93314 47591
9231 249.95697 56074
9232 256.931 649644 "Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O"
9233 257.9343 83586
9234 258.9281 662699
9235 259.93127 67135
9236 260.92508 209609 "Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2"
9237 284.92572 144895 "Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
9238 286.92276 133389
9239 288.91992 35688
9240 303.89954 19925
9241 319.89429 1313832
9242 320.89764 178020
9243 321.89133 1892614
9244 322.89462 220382
9245 323.88837 824183
9246 324.89163 112288
9247 325.88538 192190
9248 326.88861 24085
9249
9250 NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin
9251 SCANNUMBER: -1
9252 RETENTIONTIME: -1
9253 RETENTIONINDEX: 2561.6
9254 PRECURSORMZ: 355.852203369141
9255 PRECURSORTYPE: [M]+
9256 IONMODE: Positive
9257 SPECTRUMTYPE: Centroid
9258 FORMULA: C12H3Cl5O2
9259 INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N
9260 INCHI:
9261 SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl
9262 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9263 COLLISIONENERGY: 70eV
9264 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9265 INSTRUMENTTYPE: GC-EI-Orbitrap
9266 IONIZATION: EI+
9267 LICENSE: CC BY-NC
9268 COMMENT:
9269 Num Peaks:65
9270 70.07741 71430
9271 83.97578 95165
9272 85.0069 59008 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9273 85.1008 141399
9274 86.96281 33984 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
9275 89.03821 47607
9276 96.98358 113195 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
9277 97.9727 36175
9278 98.03584 45820
9279 98.10858 40700
9280 98.98056 36988
9281 107.97562 122223
9282 108.98349 79374 "Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
9283 109.97262 42600
9284 112.97839 59196 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
9285 113.96397 124428
9286 114.96243 72353
9287 118.94445 59333 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
9288 130.9444 112778 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
9289 132.94139 60235
9290 146.44417 75644
9291 146.93918 39580 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
9292 147.44273 45493
9293 157.991 88692
9294 176.92726 135451 "Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2"
9295 177.92581 222364
9296 178.92436 156063
9297 179.92279 55711
9298 191.95187 35658
9299 192.95962 91682 "Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2"
9300 194.95662 61990
9301 220.9543 68169 "Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O"
9302 225.04181 63574
9303 227.92833 582587
9304 229.9254 556040
9305 230.92882 55049
9306 231.92239 126058
9307 255.9229 43312
9308 261.88931 33280
9309 262.89722 82193 "Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4"
9310 263.88626 44137
9311 264.89453 106242
9312 266.89136 46148 "Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O"
9313 283.91806 78289
9314 285.91544 80064
9315 290.89191 838329 "Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O"
9316 291.89536 43383
9317 292.88892 1295661
9318 293.89246 133316
9319 294.88586 589534 "Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2"
9320 295.88895 74755
9321 296.88284 141466
9322 318.88657 261786
9323 320.88358 392468
9324 321.89163 43782
9325 322.88049 174951 "Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5"
9326 353.85522 1899661
9327 354.85858 260949
9328 355.8522 3287944
9329 356.85565 434526
9330 357.84924 2080464
9331 358.85266 268404
9332 359.84622 662351
9333 360.84952 91109
9334 361.84317 102904
9335
9336 NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene
9337 SCANNUMBER: -1
9338 RETENTIONTIME: -1
9339 RETENTIONINDEX: 2139.4
9340 PRECURSORMZ: 442.66254
9341 PRECURSORTYPE: [M]+
9342 IONMODE: Positive
9343 SPECTRUMTYPE: Centroid
9344 FORMULA: C7H3Br4Cl
9345 INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N
9346 INCHI:
9347 SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl
9348 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9349 COLLISIONENERGY: 70eV
9350 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9351 INSTRUMENTTYPE: GC-EI-Orbitrap
9352 IONIZATION: EI+
9353 LICENSE: CC BY-NC
9354 COMMENT:
9355 Num Peaks: 110
9356 70.0774 180154
9357 71.08521 103331
9358 78.91746 125768 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
9359 79.92526 58219
9360 80.91542 86714
9361 81.92323 104916
9362 82.46612 85472
9363 82.96112 56339
9364 83.46512 93803
9365 83.99912 119886 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
9366 84.09302 356789
9367 85.00693 587156 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9368 85.1008 354495
9369 86.01472 767389 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
9370 87.02256 926812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
9371 88.0259 93524
9372 94.96787 70665 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
9373 95.97571 204682
9374 96.98363 98303 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
9375 100.45432 76511
9376 101.45326 72986
9377 116.93288 148890 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
9378 118.93084 158891
9379 119.97557 91303
9380 120.98339 351711 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
9381 121.99121 450866
9382 122.9804 227976
9383 123.98832 134090
9384 139.40939 161812
9385 139.92497 185465
9386 140.40823 363991
9387 140.93278 231625 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
9388 141.40717 240654
9389 141.92287 207982
9390 142.40578 59174
9391 142.93063 106986
9392 152.89133 54384
9393 162.383 98744
9394 162.91701 100791 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
9395 163.38193 103829
9396 163.92473 141829
9397 164.93262 422610 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
9398 165.94034 241115
9399 166.93054 336089
9400 167.93837 129396
9401 179.37224 191346
9402 180.37112 600544
9403 181.37001 665034
9404 182.36887 322197
9405 185.8856 60699
9406 187.88333 86765
9407 198.89349 166187 "Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl"
9408 199.90126 141566
9409 200.90907 1228372 "Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl"
9410 201.89916 272372
9411 202.90684 1340701
9412 203.90988 171702
9413 204.9041 349937
9414 207.03134 55347
9415 207.83316 57044
9416 231.83293 100794
9417 244.85841 289289 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
9418 246.85638 409568
9419 248.85434 164364
9420 278.81934 656658 "Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True"
9421 279.82736 706444
9422 280.81717 1638043
9423 280.83597 111873
9424 281.82507 1557792
9425 282.81488 1278674
9426 283.82291 1104027
9427 284.81232 374713
9428 285.82019 224641
9429 322.76834 71882
9430 323.77643 65834
9431 324.76645 242112
9432 325.77441 219886
9433 326.76456 332662
9434 327.77212 207704
9435 328.78012 169550
9436 329.7699 64203
9437 357.7373 138268
9438 358.74509 958731 "Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True"
9439 359.73498 603552
9440 360.74289 3077293
9441 361.73267 940774
9442 362.74066 3625438
9443 363.74674 747613
9444 364.73828 1798568
9445 365.74445 273572
9446 366.73572 290722
9447 377.74545 88643
9448 379.74359 98043
9449 402.69455 172149 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
9450 404.69229 610688
9451 406.69025 884280
9452 407.69385 75985
9453 408.68829 588617
9454 410.68604 136738
9455 437.66309 751330 "Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False"
9456 438.66766 89517
9457 439.66089 3288890
9458 440.66437 296848
9459 441.65872 5408640
9460 442.66254 435589
9461 443.65646 4313496
9462 444.66016 305339
9463 445.65411 1559254
9464 446.65793 109547
9465 447.6517 222020
9466
9467 NAME: 2,3,4,5,6-Pentabromotoluene
9468 SCANNUMBER: -1
9469 RETENTIONTIME: -1
9470 RETENTIONINDEX: 2270.3
9471 PRECURSORMZ: 486.61273
9472 PRECURSORTYPE: [M]+
9473 IONMODE: Positive
9474 SPECTRUMTYPE: Centroid
9475 FORMULA: C7H3Br5
9476 INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N
9477 INCHI:
9478 SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
9479 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9480 COLLISIONENERGY: 70eV
9481 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9482 INSTRUMENTTYPE: GC-EI-Orbitrap
9483 IONIZATION: EI+
9484 LICENSE: CC BY-NC
9485 COMMENT:
9486 Num Peaks: 95
9487 70.07741 223348
9488 71.08522 154438
9489 77.03825 45757
9490 78.91745 82155 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
9491 79.92527 52398
9492 80.91541 144227
9493 81.92325 124688
9494 82.46611 164197
9495 82.96121 69418
9496 83.46511 182390
9497 83.99912 117273 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
9498 84.09302 343966
9499 85.00694 573296 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9500 85.10081 457101
9501 86.01471 713552 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
9502 87.02257 937892 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
9503 88.0304 130846
9504 99.11639 89135
9505 114.91727 42734 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
9506 115.925 45941
9507 116.93285 168658 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
9508 118.93088 137341
9509 122.42898 124616
9510 123.42789 192292
9511 124.42689 82123
9512 138.91707 78039 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
9513 139.92496 308162
9514 140.93275 151885 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
9515 141.92296 314187
9516 142.93065 71455
9517 161.38405 139987
9518 162.383 407318
9519 162.91701 195110 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
9520 163.38193 423565
9521 163.92479 210744
9522 164.38094 184119
9523 164.93262 682112 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
9524 165.94043 601326
9525 166.93057 645650
9526 167.93835 466319
9527 168.94615 119085
9528 196.84102 53742
9529 201.34695 122287
9530 202.34589 545006
9531 203.34488 813543
9532 203.84648 62254
9533 204.34381 531764
9534 205.34283 143160
9535 207.03139 65641
9536 207.83308 59966
9537 219.83286 45841
9538 229.83492 79547
9539 231.83295 166138
9540 233.83098 86991
9541 242.84277 140949 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
9542 243.85098 109806
9543 244.85849 1122248 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
9544 245.84904 251850
9545 246.85642 1831824
9546 247.85951 256462
9547 248.85431 897734
9548 249.86221 60319
9549 322.76849 457547 "Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
9550 323.77652 423019
9551 324.76645 1427798
9552 325.77438 1324150
9553 326.7645 1589852
9554 327.77234 1325974
9555 328.76233 702327
9556 329.77023 427905
9557 330.77844 94186
9558 401.68625 87727
9559 402.69455 549363 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True"
9560 403.68454 450248
9561 404.69235 2230552
9562 405.6825 900923
9563 406.69025 3175652
9564 407.69705 898566
9565 408.68826 2110284
9566 409.69492 436997
9567 410.68619 520184
9568 411.69394 87610
9569 421.69513 55384
9570 423.69321 86405
9571 425.69104 57753
9572 481.6124 417828 "Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False"
9573 483.61032 2090589
9574 484.61511 146128
9575 485.60825 4075199
9576 486.61273 274720
9577 487.60614 3982211
9578 488.60992 275529
9579 489.60413 1955834
9580 490.60754 138370
9581 491.60187 355383
9582
9583 NAME: 2,3,4,5,6-Pentabromoethylbenzene
9584 SCANNUMBER: -1
9585 RETENTIONTIME: -1
9586 RETENTIONINDEX: 2323.7
9587 PRECURSORMZ: 500.62738
9588 PRECURSORTYPE: [M]+
9589 IONMODE: Positive
9590 SPECTRUMTYPE: Centroid
9591 FORMULA: C8H5Br5
9592 INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N
9593 INCHI:
9594 SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
9595 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9596 COLLISIONENERGY: 70eV
9597 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9598 INSTRUMENTTYPE: GC-EI-Orbitrap
9599 IONIZATION: EI+
9600 LICENSE: CC BY-NC
9601 COMMENT:
9602 Num Peaks: 168
9603 70.0774 255308
9604 71.08521 160362
9605 74.01478 245562 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
9606 75.02261 186710 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
9607 77.03825 39022 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
9608 78.91746 59041 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
9609 79.92528 50424
9610 80.91543 66515
9611 81.92324 80321
9612 83.99911 54122 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
9613 84.09302 266234
9614 85.00691 308143 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9615 85.10081 297415
9616 86.01469 304742 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
9617 87.02255 80311 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
9618 88.46609 65277
9619 88.96996 183704
9620 89.4739 128885
9621 89.97786 362094
9622 90.04604 38989
9623 90.47287 76466
9624 90.97679 159185
9625 92.91542 44935
9626 97.00684 55763 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
9627 98.01471 399513
9628 98.10859 402965
9629 99.02249 393195 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
9630 99.11639 75562
9631 100.03031 342880
9632 101.03812 169586 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
9633 102.04597 109784
9634 114.91721 41315 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
9635 116.91512 81601
9636 127.925 92431
9637 128.42899 55247
9638 128.93285 433934 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
9639 129.04413 107558
9640 129.42796 211000
9641 129.93184 784682
9642 130.43579 251387
9643 130.93083 360340
9644 131.43475 96835
9645 138.91708 55755 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
9646 139.9249 54985
9647 140.91513 99175
9648 141.9229 54553
9649 142.93072 46442
9650 151.92487 267593
9651 152.93282 86074 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
9652 153.92278 267081
9653 154.93065 71858
9654 162.3829 101212
9655 162.91692 46353 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br"
9656 163.38196 116165
9657 163.92482 111566
9658 164.93257 415281 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
9659 165.92276 140542
9660 166.93054 373835
9661 167.88789 81616
9662 167.93399 39719
9663 168.39183 46570
9664 168.88692 160667
9665 169.39093 118080
9666 169.88579 204681
9667 170.38995 112857
9668 170.89366 89696
9669 175.92462 91862
9670 176.93243 59909 "Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br"
9671 177.94034 265478
9672 178.94821 210601 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
9673 179.95598 853154
9674 180.9462 220076
9675 181.9539 657910
9676 182.95724 77560
9677 196.84108 53161
9678 206.95418 72758
9679 207.03137 80316
9680 207.83334 47852
9681 208.35454 40428
9682 208.95224 72378
9683 209.3537 182946
9684 210.35266 252088
9685 211.35156 158673
9686 212.35054 42864
9687 219.83316 42373
9688 220.8409 46754
9689 229.83499 153681
9690 231.83293 332391
9691 232.84126 79588
9692 233.83087 187147
9693 242.84279 72491 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
9694 243.85056 82446
9695 244.8408 157930
9696 245.84865 160120
9697 246.85706 135082
9698 247.8468 84207
9699 248.85417 41371
9700 256.85907 67183 "Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2"
9701 257.86624 532758
9702 258.87457 294901
9703 259.86429 1006883
9704 260.87265 412272
9705 261.86221 575991
9706 262.87036 176371
9707 263.87793 67554
9708 281.04987 40838
9709 310.75134 53464
9710 311.759 74812
9711 312.74835 50883
9712 313.75665 84088
9713 322.76849 179883 "Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3"
9714 324.76642 542690
9715 325.77368 87811
9716 326.76428 586124
9717 327.77136 81844
9718 328.76239 214591
9719 335.77606 50829
9720 336.78394 60343
9721 337.7919 435768
9722 338.78217 245767
9723 339.78982 1014634
9724 340.77988 343395
9725 341.78775 915226
9726 342.7948 211474
9727 343.78561 319554
9728 344.79385 56623
9729 391.685 50768
9730 393.68289 46580
9731 401.68665 160518
9732 402.69455 127183
9733 403.68454 614644
9734 404.69232 429618
9735 405.68259 919887
9736 406.69019 575013
9737 407.68045 612053
9738 408.68826 369247
9739 409.67859 141849
9740 410.68579 89327
9741 416.71014 219363 "Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True"
9742 417.70175 151378
9743 418.70801 851186
9744 419.71552 413664
9745 420.70593 1222938
9746 421.71326 508477
9747 422.70386 789058
9748 423.71146 295354
9749 424.70157 210096
9750 425.71018 69050
9751 480.60443 409083 "Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True"
9752 482.60242 1931526
9753 483.60623 143832
9754 484.60037 3821347
9755 485.60348 268505
9756 486.5983 3723596
9757 487.60205 256964
9758 488.59619 1758766
9759 489.59961 122980
9760 490.59433 336186
9761 495.62802 352401 "Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False"
9762 497.62601 1736174
9763 498.63007 138090
9764 499.62393 3380960
9765 500.62738 267579
9766 501.62189 3264486
9767 502.62503 280085
9768 503.61981 1564541
9769 504.62393 128788
9770 505.61786 287181
9771
9772 NAME: 2,3,5,6-Tetrabromo-p-xylene
9773 SCANNUMBER: -1
9774 RETENTIONTIME: -1
9775 RETENTIONINDEX: 2051.4
9776 PRECURSORMZ: 421.7138
9777 PRECURSORTYPE: [M]+
9778 IONMODE: Positive
9779 SPECTRUMTYPE: Centroid
9780 FORMULA: C8H6Br4
9781 INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N
9782 INCHI:
9783 SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br
9784 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9785 COLLISIONENERGY: 70eV
9786 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9787 INSTRUMENTTYPE: GC-EI-Orbitrap
9788 IONIZATION: EI+
9789 LICENSE: CC BY-NC
9790 COMMENT:
9791 Num Peaks: 72
9792 70.07739 158694
9793 71.08521 89757
9794 74.01478 319287 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
9795 75.02263 446989 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
9796 76.03043 263027 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
9797 84.09302 210136
9798 85.00694 209315 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9799 85.10081 285367
9800 86.01471 246000 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
9801 87.02258 296697 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
9802 88.97 78223
9803 89.47398 76088
9804 89.97785 1051418
9805 90.47953 172756
9806 90.97681 944884
9807 91.47844 102713
9808 92.93308 70491 "Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br"
9809 98.01469 325705
9810 98.10858 363576
9811 99.02251 221238 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
9812 100.03033 240828
9813 101.03817 350259 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
9814 102.04596 1662426 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9815 103.05376 210155 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9816 116.93285 99589 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
9817 128.93285 238509 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br"
9818 129.0441 217005
9819 129.93185 467967
9820 130.93082 374596
9821 131.93858 97363
9822 139.92482 98349
9823 140.93275 119798 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
9824 142.93066 102514
9825 164.93257 83532 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
9826 166.93054 97274
9827 169.39954 113851
9828 170.39854 292593
9829 171.39749 254440
9830 172.39648 90063
9831 178.94824 72672 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br"
9832 179.95598 916192
9833 180.96374 808883 "Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br"
9834 181.95389 991511
9835 182.96172 741205
9836 183.96512 91348
9837 258.87408 718769 "Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True"
9838 259.88217 1133236
9839 260.87207 1509993
9840 261.87997 2152759
9841 262.87009 998278
9842 263.87793 1008007
9843 264.88675 146440
9844 278.88257 73367
9845 337.7919 201560
9846 338.79965 1692716
9847 339.7898 704172
9848 340.79758 5111128
9849 341.78778 1015117
9850 342.79547 4934760
9851 343.80035 628564
9852 344.79343 1551549
9853 345.79895 146888
9854 417.71793 1185782 "Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False"
9855 418.72165 153695
9856 419.71588 4800734
9857 420.71945 454165
9858 421.71381 6934666
9859 422.71728 598457
9860 423.7117 4501896
9861 424.715 397486
9862 425.7096 1084233
9863 426.71256 87238
9864
9865 NAME: Allyl 2,4,6-tribromophenyl ether
9866 SCANNUMBER: -1
9867 RETENTIONTIME: -1
9868 RETENTIONINDEX: 1753.5
9869 PRECURSORMZ: 370.80383
9870 PRECURSORTYPE: [M]+
9871 IONMODE: Positive
9872 SPECTRUMTYPE: Centroid
9873 FORMULA: C9H7Br3O
9874 INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N
9875 INCHI:
9876 SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br
9877 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
9878 COLLISIONENERGY: 70eV
9879 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
9880 INSTRUMENTTYPE: GC-EI-Orbitrap
9881 IONIZATION: EI+
9882 LICENSE: CC BY-NC
9883 COMMENT:
9884 Num Peaks: 168
9885 71.08521 44628
9886 72.08854 7278
9887 73.04649 7995
9888 74.01479 19564 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
9889 76.03043 6422 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
9890 77.03824 11169 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
9891 78.91747 18934 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
9892 79.9253 6238
9893 80.91542 4038
9894 81.92323 10644
9895 82.07738 4743
9896 84.04408 2997
9897 85.00692 8052 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
9898 85.06445 17558
9899 88.03046 7935 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
9900 90.04604 11256 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
9901 93.05685 4582
9902 94.93104 8834
9903 95.08512 14659
9904 96.0566 7446
9905 96.09295 8442
9906 97.06444 4133
9907 97.1008 5534
9908 99.08003 7480
9909 99.11639 8505
9910 100.02617 5056
9911 100.11973 7422
9912 102.04595 21063 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
9913 103.05377 20532 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
9914 104.0616 14305
9915 105.06946 6834
9916 106.04092 4325 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
9917 110.03567 7522
9918 111.07996 2621
9919 111.11634 8436
9920 113.13186 6830
9921 115.0537 4917 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
9922 115.92508 3567
9923 116.06145 2800
9924 116.93287 10101 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
9925 117.06934 10556
9926 117.92313 4209
9927 118.07713 11565
9928 118.93102 2527
9929 120.09284 8524
9930 121.06427 5147
9931 122.07201 7156
9932 124.06247 5517
9933 124.94141 3098
9934 125.13201 5030
9935 126.04587 3933
9936 126.13964 12990
9937 127.14745 4976
9938 128.15533 10634
9939 129.06931 3278
9940 130.07715 3868
9941 131.04854 55656 "Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O"
9942 132.05638 5270
9943 133.01289 3867
9944 135.11603 4042
9945 137.04109 3875
9946 139.92484 11334
9947 140.93275 109630 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
9948 141.16293 3563
9949 141.92668 3708
9950 142.07698 2933
9951 142.93069 111460
9952 147.11597 4148
9953 149.0226 25788
9954 152.06123 9479
9955 152.93254 17938 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
9956 153.92287 3368
9957 154.93059 11848
9958 155.08481 5295
9959 155.1786 3765
9960 156.09258 6477
9961 157.10036 4143
9962 159.07947 4756
9963 159.11594 6463
9964 161.13171 3317
9965 164.06128 3735
9966 165.06902 6508
9967 167.03294 3582
9968 168.09219 8276
9969 169.10031 5985
9970 169.9353 4237
9971 171.11603 4350
9972 179.08458 4022
9973 188.04584 5532
9974 191.08458 5332
9975 191.17806 5674
9976 193.10017 5487
9977 194.84302 17885 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
9978 194.9951 6357
9979 195.11591 4326
9980 195.9507 7590
9981 196.84096 27920
9982 196.97435 2474
9983 197.94882 8363
9984 198.83873 17244 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
9985 200.9722 3055
9986 207.03136 7432
9987 208.95865 46085 "Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True"
9988 209.01062 6904
9989 209.96649 226202
9990 210.95659 73378
9991 210.9899 17919
9992 211.96443 246070
9993 212.9678 23657
9994 219.85056 18302
9995 220.85864 22807 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
9996 221.84842 34791
9997 222.85646 24368
9998 223.8465 15672
9999 224.85463 5856
10000 225.04184 12483
10001 227.02107 11550
10002 227.17807 2914
10003 231.85049 9887
10004 233.84882 22279
10005 235.84668 8008
10006 246.23325 2989
10007 247.84544 22000
10008 249.84343 61747
10009 251.85921 32469
10010 262.88788 6263
10011 265.01883 2855
10012 267.99777 4191
10013 274.86899 10664 "Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True"
10014 276.86679 9465
10015 278.86462 8130
10016 280.88113 2861
10017 281.04977 11269
10018 282.04993 9154
10019 285.00848 8532
10020 286.8688 9905 "Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O"
10021 287.87637 3261
10022 288.88443 80477 "Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True"
10023 289.87479 4785
10024 290.88251 142169
10025 291.88675 4467
10026 292.88031 47939
10027 293.88678 3709
10028 298.76852 64102 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
10029 300.76657 177258
10030 301.77017 9300
10031 302.76453 182095 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
10032 304.76233 45728
10033 326.76352 44990 "Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True"
10034 326.9646 5211
10035 327.77161 30081
10036 328.76138 121589
10037 329.76929 108661
10038 330.75934 136478
10039 331.76736 98991
10040 332.75736 45434 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
10041 333.7652 29981
10042 355.0679 2669
10043 359.02725 5293
10044 360.02823 2494
10045 367.80261 27555 "Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False"
10046 369.80014 99362
10047 370.80383 8497
10048 371.79846 87870
10049 373.79602 35029
10050 400.98273 4142
10051 415.03543 2652
10052 537.39087 6097
10053
10054 NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether
10055 SCANNUMBER: -1
10056 RETENTIONTIME: -1
10057 RETENTIONINDEX: 2060.1
10058 PRECURSORMZ: 449.70844
10059 PRECURSORTYPE: [M]+
10060 IONMODE: Positive
10061 SPECTRUMTYPE: Centroid
10062 FORMULA: C9H6Br4O
10063 INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N
10064 INCHI:
10065 SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br
10066 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10067 COLLISIONENERGY: 70eV
10068 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10069 INSTRUMENTTYPE: GC-EI-Orbitrap
10070 IONIZATION: EI+
10071 LICENSE: CC BY-NC
10072 COMMENT:
10073 Num Peaks: 103
10074 70.0774 29037
10075 73.04651 11368
10076 77.03825 17989 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
10077 78.91746 12952 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
10078 78.98431 8214
10079 79.05389 11826 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
10080 79.92528 12535
10081 81.92322 17954
10082 90.04606 14691 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
10083 92.02524 6775 "Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O"
10084 92.93309 14075 "Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
10085 95.93879 7499
10086 96.09291 17498
10087 97.02799 7706
10088 97.06438 10144
10089 99.11639 36721
10090 103.05378 10008 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
10091 104.06158 22489
10092 115.92504 10215
10093 116.93292 10369 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br"
10094 117.06933 6054
10095 117.92309 11480
10096 118.94858 69579 "Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True"
10097 120.94647 82802
10098 121.06426 8341
10099 122.03572 10684
10100 122.07202 6144
10101 122.94339 12748
10102 123.07988 7046
10103 123.11632 8388
10104 128.15533 5870
10105 129.06928 10867
10106 130.07713 17462
10107 133.10046 6910
10108 139.92505 11111
10109 140.93272 145114 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br"
10110 141.92679 17874
10111 142.93072 158148
10112 147.11609 10242
10113 152.93262 16093 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
10114 154.93056 12344
10115 156.0802 6467
10116 171.95094 10798
10117 186.99301 7403
10118 189.06877 6008
10119 190.99992 12048
10120 194.84305 13362 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2"
10121 194.99489 7298
10122 196.84079 34752
10123 198.83878 14638 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O"
10124 200.97208 6182
10125 208.95862 156522 "Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO"
10126 209.96193 19587
10127 210.9566 142346
10128 211.9599 13333
10129 219.85074 29335
10130 220.85881 33762 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2"
10131 221.08322 10151
10132 221.84882 52504
10133 222.85666 38018
10134 223.8466 24645
10135 224.85428 18290
10136 231.85017 11314
10137 233.84878 15386
10138 235.84638 6572
10139 247.84549 43321
10140 249.84343 69236
10141 251.84154 54018
10142 265.01865 6593
10143 268.91693 5952
10144 286.86887 92203 "Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True"
10145 287.87695 111971
10146 288.86679 180227
10147 289.87488 181271
10148 290.8649 78478
10149 291.87277 99905
10150 298.76852 86924 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3"
10151 300.7666 248450
10152 302.7645 238680 "Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O"
10153 303.76816 9869
10154 304.76263 82447
10155 315.03098 7208
10156 324.78421 32589 "Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3"
10157 326.78201 226308
10158 327.77124 201769
10159 328.76144 432547
10160 329.7692 577302
10161 330.7594 327602
10162 331.76712 577667
10163 332.75736 126964 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3"
10164 333.76498 183611
10165 334.76877 7565
10166 366.7948 24803 "Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True"
10167 367.78488 12762
10168 368.79254 84848
10169 369.78284 15374
10170 370.7904 79145
10171 371.7944 6095
10172 372.78854 22852
10173 429.08691 7522
10174 447.71115 39674
10175 449.70844 47002
10176 451.7067 27610
10177
10178 NAME: Pentabromobenzene
10179 SCANNUMBER: -1
10180 RETENTIONTIME: -1
10181 RETENTIONINDEX: 2083.6
10182 PRECURSORMZ: 472.59586
10183 PRECURSORTYPE: [M]+
10184 IONMODE: Positive
10185 SPECTRUMTYPE: Centroid
10186 FORMULA: C6HBr5
10187 INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N
10188 INCHI:
10189 SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br
10190 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10191 COLLISIONENERGY: 70eV
10192 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10193 INSTRUMENTTYPE: GC-EI-Orbitrap
10194 IONIZATION: EI+
10195 LICENSE: CC BY-NC
10196 COMMENT:
10197 Num Peaks: 84
10198 70.0774 171362
10199 71.0852 122262
10200 73.00694 81849 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
10201 77.03823 76934
10202 78.91746 78459 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
10203 79.05389 187035
10204 80.91542 93668
10205 81.92322 41408
10206 84.09302 131440
10207 85.1008 393336
10208 89.0382 45161
10209 90.04603 64502
10210 90.91745 47065 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
10211 92.91534 54461
10212 98.10858 50627
10213 99.11639 50027
10214 105.06944 275270
10215 106.07721 46128
10216 107.08506 40514
10217 114.91718 71816 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
10218 115.91628 80210
10219 116.91518 82573
10220 127.92495 41162
10221 129.92305 44440
10222 151.92484 959583
10223 152.92809 111151
10224 153.92278 945493
10225 154.87999 215999
10226 154.92609 77315
10227 155.87901 401538
10228 156.87801 409257
10229 157.87703 132109
10230 184.99512 72587
10231 186.993 81415
10232 195.83321 44243
10233 207.8331 79196
10234 209.83116 42247
10235 229.8351 144056
10236 230.84285 237722 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
10237 231.83296 320305
10238 232.84087 470732
10239 233.83095 240753
10240 234.83879 430977
10241 235.79599 380988
10242 236.79498 361930
10243 237.79392 189018
10244 266.91898 47302
10245 309.76074 296863
10246 311.75867 872982
10247 312.7623 63599
10248 313.75662 850414
10249 314.7597 56424
10250 315.75443 290341
10251 327.77106 72632
10252 329.76916 140519
10253 331.76715 104474
10254 340.77289 50995
10255 342.77084 42548
10256 388.67865 43675
10257 389.68674 68204
10258 390.67688 164742
10259 391.68457 239267
10260 392.67465 250100
10261 393.68256 349230
10262 394.67248 169308
10263 395.6803 223225
10264 396.67038 45660
10265 397.67822 50323
10266 416.68521 146641
10267 418.6828 563087
10268 420.68094 835452
10269 421.71463 40523
10270 422.67886 531641
10271 424.6766 127670
10272 467.59665 416957 "Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False"
10273 469.5946 2055796
10274 470.59802 131115
10275 471.59247 4038278
10276 472.59586 251754
10277 473.59039 3891446
10278 474.59366 242854
10279 475.58832 1867185
10280 476.59128 117455
10281 477.58652 362771
10282
10283 NAME: Hexabromobenzene
10284 SCANNUMBER: -1
10285 RETENTIONTIME: -1
10286 RETENTIONINDEX: 2475.3
10287 PRECURSORMZ: 551.5015
10288 PRECURSORTYPE: [M]+
10289 IONMODE: Positive
10290 SPECTRUMTYPE: Centroid
10291 FORMULA: C6Br6
10292 INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N
10293 INCHI:
10294 SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
10295 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10296 COLLISIONENERGY: 70eV
10297 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10298 INSTRUMENTTYPE: GC-EI-Orbitrap
10299 IONIZATION: EI+
10300 LICENSE: CC BY-NC
10301 COMMENT:
10302 Num Peaks: 109
10303 70.0774 169091
10304 71.0852 117573
10305 77.03824 45010
10306 78.91745 128847 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
10307 79.92524 48648
10308 80.91541 168003
10309 84.09302 179900
10310 85.1008 180936
10311 90.00967 323202
10312 90.91742 116693 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr"
10313 92.91537 113323
10314 98.10858 61470
10315 100.00514 65931
10316 114.91727 445211 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br"
10317 115.91622 547316
10318 116.91519 462798
10319 138.91713 120789 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br"
10320 140.93275 155174
10321 150.91702 222313 "Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br"
10322 151.9248 236725
10323 152.91489 241055
10324 153.92279 225327
10325 154.3762 164479
10326 155.37514 483904
10327 155.87947 98391
10328 156.3741 491692
10329 156.87819 89981
10330 157.37315 167631
10331 159.83313 43840
10332 166.91197 103773
10333 168.90973 102105
10334 178.92296 65905
10335 180.92102 53284
10336 193.83514 182035
10337 194.83411 609633
10338 195.8331 995186
10339 196.33458 63680
10340 196.83205 641625
10341 197.33369 44786
10342 197.83098 195837
10343 205.83496 59984
10344 207.03134 45417
10345 207.83312 134058
10346 209.83095 50980
10347 229.83502 1272968
10348 230.83749 102584
10349 231.83295 2575582
10350 232.83542 214753
10351 233.83089 1259747
10352 234.83324 126863
10353 235.29242 46991
10354 235.79598 77126
10355 236.79509 51348
10356 273.75232 248066
10357 274.75119 607608
10358 275.75009 774888
10359 276.74912 580335
10360 277.74814 220875
10361 308.75287 230265 "Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3"
10362 309.76114 68378
10363 310.75088 685518
10364 311.75922 176555
10365 312.74878 660256
10366 313.75717 185911
10367 314.7468 229888
10368 315.75491 64364
10369 387.67099 267038
10370 389.66898 1014147
10371 390.67212 74839
10372 391.66696 1611999
10373 392.67084 103202
10374 393.66498 1097852
10375 394.66901 69515
10376 395.6626 319548
10377 405.66373 87579
10378 407.66153 161502
10379 408.67001 57538
10380 409.65958 123026
10381 418.68265 143928
10382 420.681 194887
10383 422.67877 141510
10384 466.58829 98377
10385 467.59589 82715
10386 468.58667 453001
10387 469.59445 499028
10388 470.5845 903311
10389 471.59241 963435
10390 472.58224 852208
10391 473.59033 929912
10392 474.57974 401928
10393 475.58816 442234
10394 476.5766 59911
10395 477.58655 80551
10396 496.59314 142228
10397 498.59091 265700
10398 500.5889 266535
10399 502.58701 131329
10400 545.50775 231656 "Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False"
10401 547.50568 1396324
10402 548.50922 92247
10403 549.50366 3364383
10404 550.50714 218832
10405 551.50153 4362586
10406 552.50488 264336
10407 553.49945 3040230
10408 554.50311 176639
10409 555.4975 1161256
10410 556.50134 73336
10411 557.49524 146273
10412
10413 NAME: 2,3,4,5,6-Pentabromobenzyl alcohol
10414 SCANNUMBER: -1
10415 RETENTIONTIME: -1
10416 RETENTIONINDEX: 2726
10417 PRECURSORMZ: 500.577
10418 PRECURSORTYPE: [M]+
10419 IONMODE: Positive
10420 SPECTRUMTYPE: Centroid
10421 FORMULA: C7H3Br5O
10422 INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N
10423 INCHI:
10424 SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O
10425 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10426 COLLISIONENERGY: 70eV
10427 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10428 INSTRUMENTTYPE: GC-EI-Orbitrap
10429 IONIZATION: EI+
10430 LICENSE: CC BY-NC
10431 COMMENT:
10432 Num Peaks: 195
10433 71.08522 25616
10434 73.04649 16313
10435 74.01475 2282 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
10436 78.04608 7067
10437 79.92528 13188
10438 80.06167 2245
10439 80.91543 10298
10440 81.52651 2275
10441 84.09302 3510
10442 85.00695 24237 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
10443 85.1008 62605
10444 86.01469 17134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
10445 89.03819 3020
10446 93.94089 4180
10447 95.08513 15319
10448 95.93884 2751
10449 96.09293 9393
10450 96.99341 4190
10451 97.06442 5928
10452 97.10078 24815
10453 98.07225 4255
10454 98.10859 40128
10455 100.11984 5447
10456 102.04596 8202
10457 104.0616 15506
10458 105.06945 5918
10459 106.04088 20615
10460 107.04869 6117
10461 109.10073 6901
10462 111.04359 2415
10463 111.11633 6357
10464 112.12415 5914
10465 118.93076 3818
10466 118.99738 4788
10467 119.08495 2554
10468 120.97665 3137
10469 121.06422 8149
10470 122.03567 7677
10471 122.10838 11228
10472 124.06261 2664
10473 124.12405 2748
10474 125.13191 8503
10475 126.13967 2475
10476 126.90338 8509
10477 128.00171 4690
10478 133.01291 2140
10479 133.06432 7303
10480 134.07201 2733
10481 137.00775 3042
10482 138.10321 2594
10483 141.92673 8487
10484 142.94852 5531 "Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br"
10485 143.08489 4965
10486 144.05608 2765
10487 145.06413 9472
10488 149.02261 14037
10489 150.13954 3030
10490 151.02336 7458
10491 151.92488 16459
10492 153.92274 21388
10493 155.08469 8248
10494 161.13165 4051
10495 162.3828 5478
10496 163.14719 7919
10497 163.38202 5556
10498 163.92462 6141
10499 164.93269 45745 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br"
10500 164.94814 2236
10501 164.98463 4569
10502 165.16293 5501
10503 165.92281 13452
10504 165.991 2888
10505 166.07683 6344
10506 166.93069 42865
10507 167.0331 7689
10508 167.08453 9440
10509 171.01305 2962
10510 173.94894 6602
10511 181.06381 2391
10512 183.07953 3154
10513 184.0873 3495
10514 188.04585 2350
10515 189.05373 3233
10516 189.16255 4409
10517 192.09244 2423
10518 192.97934 11310
10519 193.19428 3073
10520 198.97412 2497
10521 200.97211 3350
10522 202.07663 2321
10523 207.03137 21803
10524 210.98988 4136
10525 211.98912 5074
10526 212.98665 5264
10527 213.08998 9381
10528 213.99799 2275
10529 217.19392 2413
10530 219.20966 3345
10531 229.00032 4669
10532 229.83487 18142
10533 231.83286 41296
10534 232.84097 14347
10535 233.22525 4798
10536 233.83093 28689
10537 234.83899 3354
10538 239.09381 4595
10539 239.17848 3662
10540 242.84291 3537 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2"
10541 243.85065 8855
10542 244.85846 22057 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2"
10543 245.84869 14295
10544 246.85648 24380
10545 247.84634 8739
10546 248.85452 7354
10547 251.85881 2434
10548 253.01553 3170
10549 265.01865 3068
10550 268.97723 4183
10551 278.88248 4366
10552 280.88065 3444
10553 284.0296 5198
10554 287.0051 3805
10555 300.05957 7390
10556 310.75073 10910
10557 311.75867 27214
10558 312.74808 8229 "Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O"
10559 313.75674 21364
10560 315.77182 8147
10561 322.76877 25260 "Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True"
10562 324.76642 77547
10563 325.77496 10598
10564 326.76413 80459 "Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O"
10565 327.772 4648
10566 328.76248 19904
10567 329.0134 9134
10568 329.76874 8175
10569 340.76099 8000
10570 342.01657 5732
10571 346.08563 5458
10572 368.79257 7644
10573 369.78207 4190
10574 370.79175 3156
10575 386.99991 4244
10576 389.66888 6198
10577 391.02826 2605
10578 391.68396 35056
10579 393.68246 24963
10580 394.78925 7896
10581 395.68002 16775
10582 396.78711 31115
10583 398.78516 36902
10584 399.00287 3139
10585 400.67932 5489 "Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True"
10586 400.78268 6331
10587 401.68646 5631
10588 402.67676 27703
10589 403.03113 6277
10590 403.68469 25289
10591 404.67459 61363 "Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O"
10592 405.08093 4225
10593 405.68265 56465
10594 406.08264 3270
10595 406.67236 51678
10596 407.67996 35051
10597 408.68805 11131
10598 409.67783 5647
10599 415.03528 4144
10600 420.66919 6325
10601 421.6774 7838
10602 423.67529 3482
10603 429.08676 10109
10604 444.70407 7225
10605 446.70264 38055
10606 447.34491 4570
10607 448.34836 5852
10608 448.7005 46793
10609 450.69842 35036
10610 452.69598 6655
10611 472.699 32926
10612 473.59164 4567
10613 474.69717 140044
10614 475.70007 6836
10615 476.69531 212276
10616 477.69846 21711
10617 478.69312 114165
10618 479.69635 17491
10619 480.69134 33788
10620 482.60236 23731
10621 483.60962 5027
10622 484.59994 33489 "Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O"
10623 485.60779 17657
10624 486.59839 30758
10625 487.60562 17996
10626 488.59601 16229
10627 498.57925 6095
10628
10629 NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate
10630 SCANNUMBER: -1
10631 RETENTIONTIME: -1
10632 RETENTIONINDEX: 2834.1
10633 PRECURSORMZ: 537.39209
10634 PRECURSORTYPE: [M]+
10635 IONMODE: Positive
10636 SPECTRUMTYPE: Centroid
10637 FORMULA: C15H18Br4O2
10638 INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N
10639 INCHI:
10640 SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br
10641 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10642 COLLISIONENERGY: 70eV
10643 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10644 INSTRUMENTTYPE: GC-EI-Orbitrap
10645 IONIZATION: EI+
10646 LICENSE: CC BY-NC
10647 COMMENT:
10648 Num Peaks: 114
10649 70.07741 318443 "Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
10650 71.08522 70004 "Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
10651 72.08856 8585
10652 74.01481 9923 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
10653 77.03825 9696 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
10654 78.91748 15626 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
10655 79.0539 622032 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
10656 79.92529 19025
10657 80.06171 114970 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
10658 80.91544 29513
10659 81.06956 103410 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
10660 81.92325 22520
10661 82.07737 95876 "Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
10662 83.08517 404262 "Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True"
10663 84.09302 349909 "Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
10664 88.03035 10634 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
10665 94.04093 34047 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
10666 95.08513 40198 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
10667 97.10078 19932 "Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
10668 98.03587 10253
10669 98.07221 11273
10670 98.10859 39750 "Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
10671 99.11639 24621 "Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True"
10672 109.10075 13614 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
10673 111.11632 16623 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
10674 112.12416 93634
10675 117.06934 27784 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
10676 119.08499 9567 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
10677 120.09282 14681
10678 121.10061 9299 "Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13"
10679 123.07994 12083 "Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O"
10680 123.11626 28305 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
10681 131.08493 9667 "Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11"
10682 133.10052 10519 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
10683 136.08768 8524 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
10684 147.0797 16825 "Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O"
10685 147.1161 18154 "Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15"
10686 149.02261 25592
10687 149.13176 10617 "Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17"
10688 151.9248 148907
10689 152.06136 17678
10690 152.93262 11982 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
10691 153.92281 135337
10692 154.9303 18810
10693 177.1628 8978
10694 178.07689 10552 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
10695 183.07953 10063 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
10696 184.08731 14498
10697 191 21788
10698 192.97928 22249
10699 193.10013 13121 "Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13"
10700 207.03139 69176
10701 208.03058 9831
10702 210.98993 9028
10703 212.96906 10278
10704 230.00003 8804
10705 230.84293 12510 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2"
10706 231.85121 33718
10707 232.84076 119033
10708 233.84889 75524
10709 248.98724 13362 "Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO"
10710 251.85895 12644
10711 253.85689 13088
10712 255.01239 8287
10713 258.83777 46963 "Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O"
10714 260.83569 35950
10715 269.97647 12596
10716 281.04987 44776 "Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO"
10717 282.04983 18123
10718 283.02911 17395 "Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2"
10719 302.76538 9315 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O"
10720 309.76092 80498
10721 311.75873 182834
10722 313.75674 199078
10723 315.75461 74533
10724 325.98535 8172
10725 327.03381 15957
10726 329.7688 44441
10727 331.76685 37206
10728 338.76321 93015
10729 340.76111 261045
10730 341.01605 8734
10731 341.7645 25672
10732 342.01584 10904
10733 342.75906 240892 "Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2"
10734 342.99542 9652
10735 343.76218 10447
10736 344.75745 99622 "Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3"
10737 356.75671 30397 "Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3"
10738 357.76453 17526
10739 358.75382 30856
10740 359.76218 19585
10741 360.76947 22540
10742 361.76004 8228
10743 372.76981 19345
10744 390.67718 24827
10745 392.67456 34240 "Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O"
10746 394.67258 19961
10747 416.67267 116727
10748 418.67078 425164
10749 419.67401 21342
10750 420.6695 806666 "Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2"
10751 421.67218 54466
10752 422.66666 457597
10753 423.66971 18313
10754 424.66452 87355
10755 433.67691 23723
10756 435.6741 118283
10757 436.68195 60570
10758 437.67206 198489
10759 438.67978 88196
10760 439.67007 113985
10761 440.6774 55242
10762 441.66779 16629
10763
10764 NAME: syn-Dechlorane plus
10765 SCANNUMBER: -1
10766 RETENTIONTIME: -1
10767 RETENTIONINDEX: 3373.9
10768 PRECURSORMZ: 574.75336
10769 PRECURSORTYPE: [M]+
10770 IONMODE: Positive
10771 SPECTRUMTYPE: Centroid
10772 FORMULA: C18H12Cl12
10773 INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N
10774 INCHI:
10775 SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
10776 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10777 COLLISIONENERGY: 70eV
10778 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10779 INSTRUMENTTYPE: GC-EI-Orbitrap
10780 IONIZATION: EI+
10781 LICENSE: CC BY-NC
10782 COMMENT:
10783 Num Peaks: 161
10784 70.07684 121577
10785 73.0459 119652
10786 77.03762 317475 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
10787 78.04545 158730
10788 79.05325 1215057
10789 80.06102 325096
10790 81.06889 430180
10791 82.94392 128942
10792 84.94098 107545
10793 91.05312 663738 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
10794 93.06879 197406 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
10795 95.08436 207957 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
10796 96.99263 162573
10797 105.06861 338356
10798 106.9436 129099 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
10799 107.08418 249451
10800 108.94069 129528
10801 113.03717 131809 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
10802 115.05276 116284 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
10803 116.9045 191020 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
10804 118.90147 214975
10805 132.95902 121303 "Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2"
10806 133.01183 215529
10807 136.0056 138251
10808 139.0524 149868 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
10809 140.90413 185155 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
10810 141.06799 108069 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
10811 142.90117 253554
10812 146.99767 111897 "Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl"
10813 149.02138 385243
10814 152.06009 90662
10815 156.95863 103809 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
10816 158.9556 164724 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
10817 162.02094 152013
10818 164.9469 117900
10819 165.06764 202876 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
10820 166.07104 97827
10821 169.96622 430515
10822 171.96326 282425
10823 179.96173 159082
10824 181.92421 159782
10825 182.97386 512701 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
10826 183.98163 150679
10827 184.9709 301155 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
10828 190.91907 196168 "Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3"
10829 192.93475 373347 "Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3"
10830 192.97778 443427
10831 194.93184 380763 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
10832 194.99338 405506
10833 195.9814 238565
10834 197.97848 154390
10835 199.0282 232878 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
10836 200.036 93916
10837 200.87999 397555
10838 201.04388 128638 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
10839 201.88774 99709
10840 202.87717 542066
10841 203.92694 405096
10842 204.87413 267565
10843 204.93466 350736 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
10844 205.9239 393712
10845 206.93173 349358
10846 207.02969 443681
10847 207.92081 146199
10848 208.02925 128263
10849 208.92889 189559
10850 213.88768 493086
10851 214.89575 107046
10852 215.88475 605512
10853 216.93446 410758 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
10854 217.8818 321834
10855 217.94228 112559
10856 218.93164 458068
10857 219.93948 108482
10858 220.92859 240590
10859 226.8954 2812339
10860 227.89825 233863
10861 228.89246 3665325
10862 229.94218 378791
10863 230.88948 2021842
10864 230.95006 155584
10865 231.93918 256320
10866 232.88649 543787
10867 232.94717 168917
10868 234.8407 2151432
10869 235.00449 332271 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
10870 235.84854 2125651
10871 236.01276 136399
10872 236.83769 3594746
10873 237.00156 195117 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
10874 237.84567 3432387
10875 238.83472 2621838
10876 238.84842 258488
10877 239.84264 2418048
10878 239.90321 133564
10879 240.83176 1006440
10880 240.91104 516662
10881 241.83975 721093
10882 242.90797 574578 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
10883 243.8365 125106
10884 243.91153 115580
10885 244.90506 305341
10886 247.84843 117566
10887 248.85622 185943
10888 249.84543 106213
10889 250.85336 350384
10890 252.8504 240115
10891 252.91081 1158163 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
10892 253.01346 261197
10893 254.90781 1260972
10894 255.91135 92264
10895 256.90485 614979
10896 258.90182 91318
10897 260.85617 270618
10898 261.86408 326484
10899 262.85312 553234 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
10900 263.86112 463060
10901 264.8501 473995
10902 264.86893 122586
10903 265.85849 307586
10904 266.8472 153524
10905 266.90778 294748
10906 266.92621 343180 "Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4"
10907 268.92362 287022
10908 268.97501 237254
10909 269.80924 4513440
10910 270.81238 233865
10911 270.9202 135969
10912 270.98093 444474 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
10913 271.02393 535681
10914 271.80621 9008834
10915 272.80939 448887
10916 272.97824 286940 "Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4"
10917 273.80325 7091239
10918 274.80643 272970
10919 275.80017 2746936
10920 276.80368 93854
10921 276.86893 138976 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
10922 277.79724 701726
10923 281.04755 1500184
10924 283.02686 507208
10925 294.95709 1397404 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
10926 295.96063 160819
10927 296.9541 1761755
10928 297.95718 197300
10929 298.95117 791013
10930 299.95477 110616
10931 300.94797 177077
10932 306.93881 90737 "Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True"
10933 306.95688 415186 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
10934 308.95401 434092
10935 310.95081 242213
10936 342.93308 269588
10937 344.92993 476246
10938 346.92682 300170
10939 494.81128 123007 "Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9"
10940 530.78851 91083 "Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True"
10941 532.78491 175109
10942 534.78272 118271
10943 566.76446 106623
10944 568.76202 131642
10945
10946 NAME: anti-Dechlorane plus
10947 SCANNUMBER: -1
10948 RETENTIONTIME: -1
10949 RETENTIONINDEX: 3412.9
10950 PRECURSORMZ: 651.70978
10951 PRECURSORTYPE: [M]+
10952 IONMODE: Positive
10953 SPECTRUMTYPE: Centroid
10954 FORMULA: C18H12Cl12
10955 INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N
10956 INCHI:
10957 SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
10958 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
10959 COLLISIONENERGY: 70eV
10960 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
10961 INSTRUMENTTYPE: GC-EI-Orbitrap
10962 IONIZATION: EI+
10963 LICENSE: CC BY-NC
10964 COMMENT:
10965 Num Peaks: 162
10966 77.03762 347844 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5"
10967 79.05325 1325458
10968 80.06107 374488
10969 81.0689 279727
10970 82.94395 152131
10971 84.94102 134245
10972 85.10013 125367
10973 89.03748 100636 "Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5"
10974 91.05312 648316 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
10975 93.06876 244077 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9"
10976 95.08437 126550 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11"
10977 96.99262 95086
10978 99.0217 102534 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
10979 105.0686 213650
10980 106.94366 91896 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
10981 107.08419 328065
10982 108.94075 123656
10983 113.03715 193478 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
10984 115.05278 158048 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
10985 116.90443 233751 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3"
10986 118.90161 235708
10987 126.04479 125185
10988 132.92117 103522
10989 133.01184 178375
10990 136.00566 143049
10991 139.05254 124821 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7"
10992 140.90411 244075 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3"
10993 141.06815 92106 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9"
10994 142.90109 252899
10995 149.02142 325925
10996 149.04292 305770
10997 156.95854 145076 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2"
10998 158.95577 159958 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3"
10999 162.02097 167731
11000 164.94682 119738
11001 165.06766 246995 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9"
11002 166.90091 188480 "Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4"
11003 168.91664 106791
11004 169.96626 479280
11005 170.9742 142400 "Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2"
11006 171.96326 326462
11007 172.97116 135323 "Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3"
11008 175.14578 98639
11009 179.927 107977
11010 181.92421 156542
11011 182.97391 506534 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2"
11012 183.9773 154013
11013 184.97089 352798 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3"
11014 190.91922 207322 "Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3"
11015 190.99854 205997
11016 192.93492 433121 "Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3"
11017 192.97777 511636
11018 194.93176 296353 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4"
11019 194.99341 263939
11020 195.98161 258602
11021 197.97862 146582
11022 199.02829 178834 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl"
11023 200.03633 107025
11024 200.88008 404969
11025 201.04401 130815 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl"
11026 202.87701 526023
11027 203.9268 434921
11028 204.87412 257917
11029 204.93469 346863 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3"
11030 205.9238 376900
11031 206.9317 374107
11032 207.02968 621695
11033 207.92084 142270
11034 208.02925 122562
11035 208.92882 206765
11036 209.00891 159998
11037 213.88777 487101
11038 215.88478 608882
11039 216.93451 457963 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3"
11040 217.88193 291168
11041 218.93156 499607
11042 219.93947 117085
11043 220.9472 214597
11044 226.89539 1731947
11045 227.90356 187245
11046 228.89246 2259328
11047 229.89497 335505
11048 230.88946 1236422
11049 230.94992 144540 "Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3"
11050 231.93938 230110
11051 232.88649 221469
11052 232.94705 186628
11053 234.84068 2267362
11054 235.00474 322433 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2"
11055 235.84862 1894566
11056 236.01257 149491
11057 236.83772 3687928
11058 237.00146 195862 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3"
11059 237.84567 3221049
11060 238.0096 97380
11061 238.83473 2670109
11062 238.84862 313013
11063 238.89529 112884 "Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4"
11064 239.84265 2181064
11065 239.90288 124465
11066 240.83176 1030940
11067 240.91096 475960
11068 241.8396 655259
11069 241.90006 166718
11070 242.82887 125705
11071 242.90805 459309 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5"
11072 243.83705 104614
11073 244.90546 204262
11074 247.84843 97526
11075 248.85602 196358
11076 249.84528 196808
11077 250.85339 351505
11078 251.84242 120477
11079 252.85019 272259
11080 252.91083 843802 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4"
11081 253.01347 266356
11082 254.90776 848786
11083 256.90491 376110
11084 260.85608 240124
11085 261.86404 272058
11086 262.85318 370521 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6"
11087 263.86112 499178
11088 264.85037 360630
11089 264.91104 118661 "Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4"
11090 265.85803 314372
11091 266.90778 249484
11092 267.85495 95547
11093 268.92319 214220 "Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True"
11094 268.97507 197394
11095 269.80924 4692542
11096 270.81259 254156
11097 270.96256 105335 "Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4"
11098 270.9808 446690 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3"
11099 271.0239 291444
11100 271.80618 9031055
11101 272.80939 444491
11102 272.97806 333790 "Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4"
11103 273.80325 7211486
11104 274.80667 380458
11105 274.8718 105023
11106 274.97507 101364
11107 275.8002 3072286
11108 276.8038 150698
11109 276.86902 181516 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6"
11110 277.79724 735910
11111 278.86505 106774
11112 279.79468 92880
11113 281.04755 279748
11114 292.94052 108740 "Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4"
11115 294.95715 804252 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4"
11116 296.9541 902866
11117 297.95718 100795
11118 298.95105 442892
11119 306.95685 488746 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4"
11120 308.95386 541435
11121 310.95138 244700
11122 328.91809 102305
11123 330.91412 145295 "Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6"
11124 342.9332 424572
11125 344.92999 603319
11126 346.92694 323697
11127 532.78455 135726
11128
11129 NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
11130 SCANNUMBER: -1
11131 RETENTIONTIME: -1
11132 RETENTIONINDEX: 1992.5
11133 PRECURSORMZ: 348.84259
11134 PRECURSORTYPE: [M]+
11135 IONMODE: Positive
11136 SPECTRUMTYPE: Centroid
11137 FORMULA: C8H12Br4
11138 INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
11139 INCHI:
11140 SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
11141 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11142 COLLISIONENERGY: 70eV
11143 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11144 INSTRUMENTTYPE: GC-EI-Orbitrap
11145 IONIZATION: EI+
11146 LICENSE: CC BY-NC
11147 COMMENT:
11148 Num Peaks: 42
11149 71.08522 43169 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
11150 77.03825 326332 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
11151 78.0461 131477 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
11152 79.0539 1265664 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
11153 80.05727 138725
11154 80.91543 42965
11155 81.06956 205704 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
11156 81.92323 30616
11157 84.09303 33375 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
11158 85.10081 75057 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
11159 92.93308 29706 "Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
11160 94.93102 30169
11161 95.04874 30190
11162 95.08513 40749 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
11163 103.05379 108740 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11164 104.93298 27951 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
11165 105.06944 2695383 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11166 106.0728 398661
11167 106.94859 77967 "Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
11168 107.08505 566915 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
11169 108.08842 54320
11170 108.94659 51947
11171 118.94859 90792 "Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
11172 120.94646 75813
11173 132.96419 42386 "Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
11174 134.96214 30171
11175 144.9641 39749 "Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
11176 146.9621 38228
11177 156.96394 37609 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
11178 158.96191 48936
11179 184.99512 1252858 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
11180 185.99846 116161
11181 186.99306 1321577
11182 187.99646 113133
11183 189.00867 98235
11184 207.03143 29632
11185 264.92108 773799 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
11186 265.92395 62301
11187 266.91901 1507139
11188 267.922 124017
11189 268.91693 745628
11190 269.92014 63252
11191
11192 NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
11193 SCANNUMBER: -1
11194 RETENTIONTIME: -1
11195 RETENTIONINDEX: 2006.1
11196 PRECURSORMZ: 342.99554
11197 PRECURSORTYPE: [M]+
11198 IONMODE: Positive
11199 SPECTRUMTYPE: Centroid
11200 FORMULA: C8H12Br4
11201 INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N
11202 INCHI:
11203 SMILES: C1CC(C(CC1C(CBr)Br)Br)Br
11204 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11205 COLLISIONENERGY: 70eV
11206 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11207 INSTRUMENTTYPE: GC-EI-Orbitrap
11208 IONIZATION: EI+
11209 LICENSE: CC BY-NC
11210 COMMENT:
11211 Num Peaks: 43
11212 70.0774 91262 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
11213 71.0852 64765 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
11214 77.03824 309442 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
11215 78.04609 121541 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
11216 79.05389 1208354 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
11217 79.92528 29496
11218 80.05721 121224
11219 80.91542 28784
11220 81.06955 202344 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
11221 81.92324 37704
11222 84.09302 73523 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
11223 85.10081 144133 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
11224 94.93102 28288
11225 95.04875 25405
11226 95.08511 33222 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
11227 99.11639 29074
11228 103.05377 92315 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11229 104.0616 33932 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
11230 104.93298 28349 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True"
11231 105.06943 2526422 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11232 106.07278 369887
11233 106.9486 72553 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
11234 107.08505 525094 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
11235 108.08836 45448
11236 108.94653 44281
11237 118.94856 87723 "Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
11238 120.94649 75654
11239 132.96416 44573 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
11240 144.96396 42044
11241 146.96194 40152
11242 156.96402 38725 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
11243 158.96194 51719
11244 184.99512 1152243 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
11245 185.99846 109749
11246 186.99306 1226854
11247 187.99638 109683
11248 189.00874 93079
11249 264.92108 751806 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
11250 265.92377 59898
11251 266.91898 1452633
11252 267.92191 121757
11253 268.91693 717188
11254 269.91977 62485
11255
11256 NAME: 1,2,5,6-Tetrabromocyclooctane
11257 SCANNUMBER: -1
11258 RETENTIONTIME: -1
11259 RETENTIONINDEX: 2074.8
11260 PRECURSORMZ: 415.03531
11261 PRECURSORTYPE: [M]+
11262 IONMODE: Positive
11263 SPECTRUMTYPE: Centroid
11264 FORMULA: C8H12Br4
11265 INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N
11266 INCHI:
11267 SMILES: C1CC(C(CCC(C1Br)Br)Br)Br
11268 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11269 COLLISIONENERGY: 70eV
11270 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11271 INSTRUMENTTYPE: GC-EI-Orbitrap
11272 IONIZATION: EI+
11273 LICENSE: CC BY-NC
11274 COMMENT:
11275 Num Peaks: 42
11276 70.07742 53827 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
11277 77.03824 539150 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
11278 78.0461 229130 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
11279 79.05389 2775783 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
11280 80.05724 246002
11281 80.91541 49969
11282 81.92322 45662
11283 84.09302 47339 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
11284 85.1008 129307 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
11285 92.93307 51698 "Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True"
11286 94.93097 49008
11287 95.04876 66095
11288 95.08513 81434 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
11289 103.0538 208651 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11290 104.06158 49923 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
11291 105.06944 4438127 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11292 106.07724 784042 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
11293 106.9486 82869 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True"
11294 107.08505 562594 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
11295 108.08843 50714
11296 108.94661 52005
11297 118.94855 272922 "Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
11298 120.94649 240374
11299 132.96416 111210 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True"
11300 134.96211 63073
11301 144.96405 94596 "Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True"
11302 146.96196 78765
11303 156.964 221765 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br"
11304 158.96191 271160
11305 160.97751 49477
11306 184.99512 1356464 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br"
11307 185.9985 131111
11308 186.99303 1372720
11309 187.99631 129100
11310 264.92105 500790 "Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True"
11311 266.91901 984060
11312 267.92178 80651
11313 268.9169 486067
11314 344.84644 52034
11315 346.84457 158230
11316 348.84253 163181
11317 350.84058 54785
11318
11319 NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane
11320 SCANNUMBER: -1
11321 RETENTIONTIME: -1
11322 RETENTIONINDEX: 2836.8
11323 PRECURSORMZ: 539.73718
11324 PRECURSORTYPE: [M]+
11325 IONMODE: Positive
11326 SPECTRUMTYPE: Centroid
11327 FORMULA: C13H12Br2Cl6
11328 INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N
11329 INCHI:
11330 SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl
11331 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11332 COLLISIONENERGY: 70eV
11333 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11334 INSTRUMENTTYPE: GC-EI-Orbitrap
11335 IONIZATION: EI+
11336 LICENSE: CC BY-NC
11337 COMMENT:
11338 Num Peaks: 267
11339 70.0775 36843 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
11340 71.08532 32652 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
11341 72.98374 33115 "Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
11342 75.02275 69263 "Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True"
11343 77.03835 427388 "Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True"
11344 78.0462 111060 "Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False"
11345 78.91756 48710 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
11346 79.92537 51239
11347 80.04916 227324
11348 80.91553 45362
11349 81.92333 66890
11350 82.53448 29250
11351 82.9447 76448 "Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
11352 84.94186 101152
11353 84.9837 47723 "Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True"
11354 85.10091 82335 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
11355 86.01479 29796 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
11356 87.02267 51688 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
11357 89.03828 58855 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
11358 91.05396 2553510 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
11359 92.06178 872105 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
11360 93.06964 329061 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
11361 94.04106 30918
11362 94.96801 45447 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
11363 95.04888 72053
11364 95.08527 109874 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
11365 95.93898 26730
11366 96.03353 53578
11367 96.09306 26749 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
11368 96.98368 86875 "Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True"
11369 98.0148 53950
11370 99.02273 94866 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
11371 99.51489 27352
11372 101.01502 108633 "Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True"
11373 103.05392 74230 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11374 105.06959 759395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11375 106.07291 97504
11376 106.94456 79122 "Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
11377 107.08519 2636314 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
11378 107.97576 34932
11379 108.08855 246961
11380 108.98357 125758 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
11381 113.01496 144970 "Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True"
11382 114.02268 43741
11383 115.0305 80998 "Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True"
11384 115.05387 126227 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
11385 116.90561 111953 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
11386 118.90268 202089
11387 118.94866 62720 "Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True"
11388 120.94662 153307
11389 122.99916 52323 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
11390 125.01475 70793 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
11391 126.04592 69934
11392 127.03049 92006 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
11393 129.06941 32484 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
11394 129.93674 40430
11395 131.93378 33845
11396 132.9836 115633 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
11397 133.01308 137577
11398 134.95721 61960
11399 136.00702 60089
11400 137.00795 28849
11401 138.04616 43594
11402 139.05373 110050 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
11403 140.90547 123920 "Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True"
11404 141.04607 212237 "Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl"
11405 142.90256 121215
11406 143.04318 69644
11407 144.89961 93103
11408 144.96429 53550 "Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br"
11409 146.96222 54476
11410 146.99898 97686 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
11411 148.0069 62154
11412 149.02277 143024
11413 151.02356 42398
11414 152.06151 44444
11415 152.93275 29199 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br"
11416 153.0692 31036 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
11417 156.96002 100112 "Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True"
11418 158.95705 129654
11419 160.00697 46709
11420 160.97267 67779
11421 162.02249 85117
11422 163.05374 60770 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
11423 164.01944 40988
11424 164.9054 67038 "Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True"
11425 165.06926 183442 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
11426 166.0771 56923 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
11427 166.90212 93787 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
11428 168.89944 76927
11429 168.95985 59125 "Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2"
11430 169.96779 241162
11431 170.97563 74174 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
11432 171.96489 146480
11433 173.01459 126768 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
11434 175.03029 56987 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
11435 179.92876 47087
11436 180.96027 34798 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
11437 181.92563 67001
11438 182.97557 236746 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
11439 183.96506 28644
11440 183.9789 91760
11441 184.97261 273702 "Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True"
11442 186.02245 49662
11443 187.01099 462033 "Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br"
11444 188.01437 43471
11445 189.00894 348830
11446 190.921 139742 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
11447 191.00032 27786
11448 191.92879 41434
11449 192.91803 245041 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
11450 192.97958 264705
11451 193.9259 69167
11452 194.93375 169704 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
11453 195.98338 169587
11454 196.97478 68272 "Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl"
11455 197.98032 83034
11456 199.03012 171740 "Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl"
11457 200.03801 121944
11458 200.8819 80921 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
11459 201.04575 132445 "Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl"
11460 202.07696 38945
11461 202.87907 103912
11462 203.92883 159649
11463 204.87607 48715
11464 204.93671 203731 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
11465 205.92575 198363
11466 206.9337 207046
11467 207.03166 117318
11468 207.92288 77467
11469 208.03075 43057
11470 208.93082 102328
11471 208.99115 180128 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
11472 209.01091 191665
11473 213.88969 157851
11474 214.89766 39351 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
11475 215.8868 220051
11476 216.93651 231415 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
11477 217.88388 109576
11478 217.94455 70213
11479 218.93362 218595
11480 219.94173 71412
11481 220.9723 192485 "Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True"
11482 222.96967 128059
11483 224.967 29715
11484 225.88982 36252
11485 226.89752 473594 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
11486 227.88655 89461
11487 228.89462 605177
11488 229.90244 93816
11489 229.94438 248027
11490 230.89171 424693
11491 230.95261 120072
11492 231.94136 180318
11493 232.84125 72774 "Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl"
11494 232.94958 146792 "Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2"
11495 233.93855 50474
11496 233.99902 43540
11497 234.84305 759836 "Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True"
11498 234.98848 59326 "Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True"
11499 235.00684 343889 "Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2"
11500 235.85083 64156
11501 236.01477 226605
11502 236.83997 1263456
11503 237.00406 233045 "Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3"
11504 237.84889 147159
11505 238.0123 130430
11506 238.83699 851043
11507 238.89758 71132 "Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True"
11508 239.00136 34895
11509 239.84601 106924
11510 239.90523 167667
11511 240.83402 285984
11512 240.89476 141966
11513 241.90247 93505
11514 242.83102 44204
11515 242.91054 123838
11516 242.95207 203447 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
11517 243.89954 48646
11518 244.94934 127488
11519 246.94634 45550
11520 247.85057 39658
11521 248.85875 81182 "Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
11522 249.84793 69206
11523 250.85568 184120
11524 251.84511 57940
11525 252.8526 137084
11526 252.91312 405592 "Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4"
11527 253.91583 29826
11528 254.8497 53400
11529 254.91011 399724
11530 255.91362 30034
11531 256.9072 208979
11532 256.96765 31295 "Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3"
11533 257.9758 53110
11534 258.90408 34470
11535 258.98422 85188 "Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3"
11536 259.97247 52647
11537 260.85895 135394
11538 260.98096 68595 "Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4"
11539 261.86645 451384
11540 262.85608 254253
11541 263.8635 747517
11542 264.85291 342079
11543 264.91351 202925 "Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4"
11544 265.86054 910978
11545 265.92917 438229
11546 266.84967 71498
11547 266.91016 225231 "Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True"
11548 267.8577 160113
11549 267.92709 933010
11550 268.90714 177334
11551 268.96771 86893 "Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3"
11552 269.81177 625802
11553 269.92511 391285
11554 269.97617 38035
11555 270.81497 29073
11556 270.96533 99944 "Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4"
11557 270.98346 449197 "Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3"
11558 271.80878 1118664
11559 271.97348 87661
11560 272.81232 56208
11561 272.98047 373007 "Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4"
11562 273.80585 887189
11563 273.9826 49436
11564 274.8096 49989
11565 274.87405 46877 "Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
11566 274.97748 128652
11567 275.80273 377753
11568 276.87128 84221
11569 277.79987 91125
11570 278.86856 116857
11571 278.92844 68666 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
11572 280.92572 51878 "Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3"
11573 281.05017 65452
11574 292.94409 44934
11575 294.94134 54741 "Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5"
11576 295.82727 38147
11577 296.93814 31324
11578 297.82434 58844
11579 299.82126 57299
11580 300.88934 26982 "Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True"
11581 301.88757 43076
11582 302.88663 49456
11583 304.8833 48454
11584 304.94403 55873 "Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4"
11585 306.95981 331356 "Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4"
11586 307.96332 56235
11587 308.95691 387707
11588 309.96011 62206
11589 310.95407 151666
11590 312.95074 37113
11591 342.93622 326375 "Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5"
11592 343.93945 46096
11593 344.93323 482038
11594 345.93668 80913
11595 346.93033 287367
11596 347.93393 46160
11597 348.92718 89788
11598 372.87015 84572
11599 374.86771 177168 "Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5"
11600 376.86475 152337
11601 378.86203 72123
11602 386.86743 27451 "Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True"
11603 537.7392 37666
11604 539.73718 57277
11605 541.73444 57903
11606
11607
11608 NAME: alpha-Amylcinnamaldehyde
11609 SCANNUMBER: -1
11610 RETENTIONTIME: -1
11611 RETENTIONINDEX: 1651.2
11612 PRECURSORMZ: 201.12714
11613 PRECURSORTYPE: [M]+
11614 IONMODE: Positive
11615 SPECTRUMTYPE: Centroid
11616 FORMULA: C14H18O
11617 INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N
11618 INCHI:
11619 SMILES: CCCCCC(=CC1=CC=CC=C1)C=O
11620 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11621 COLLISIONENERGY: 70eV
11622 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11623 INSTRUMENTTYPE: GC-EI-Orbitrap
11624 IONIZATION: EI+
11625 LICENSE: CC BY-NC
11626 COMMENT:
11627 Num Peaks: 50
11628 76.03072 52184 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
11629 77.03854 237435 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
11630 78.04639 269347 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
11631 79.04162 322889
11632 81.06986 96164 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
11633 82.04129 470694
11634 83.04909 224688 "Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True"
11635 89.03854 273491 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
11636 91.0542 2439598 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
11637 92.05755 267480
11638 95.04912 185169 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
11639 96.04432 71905
11640 102.04636 147019 "Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
11641 103.05418 251355 "Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
11642 104.06201 245973 "Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
11643 105.06987 275659 "Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
11644 107.04907 71291 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
11645 115.05417 3729289 "Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
11646 116.06198 1003159 "Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
11647 117.06976 2458166 "Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
11648 118.07312 318384
11649 127.05413 87884 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
11650 128.06198 789912 "Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
11651 129.06976 4206596 "Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
11652 130.0732 621025
11653 131.08545 1426475 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
11654 132.05685 201818 "Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
11655 133.06471 54567 "Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True"
11656 141.06976 717743 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
11657 142.07761 200722
11658 143.08546 165537 "Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
11659 144.05685 95691
11660 145.06467 1596715 "Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
11661 146.06801 238197
11662 153.0697 79985 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
11663 154.07748 44508
11664 155.0602 356166
11665 156.06799 109036
11666 157.06455 48628 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
11667 158.07242 259738
11668 159.08023 275143 "Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
11669 160.0836 54418
11670 169.101 78736 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
11671 173.09592 223188 "Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
11672 174.10361 204174
11673 185.13223 116232 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
11674 187.11157 46724 "Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True"
11675 215.14287 953431
11676 216.15074 356903
11677 217.15408 48402
11678
11679 NAME: trans-Cinnamaldehyde
11680 SCANNUMBER: -1
11681 RETENTIONTIME: -1
11682 RETENTIONINDEX: 1278.1
11683 PRECURSORMZ: 132.05693
11684 PRECURSORTYPE: [M]+
11685 IONMODE: Positive
11686 SPECTRUMTYPE: Centroid
11687 FORMULA: C9H8O
11688 INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
11689 INCHI:
11690 SMILES: C1=CC=C(C=C1)/C=C/C=O
11691 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11692 COLLISIONENERGY: 70eV
11693 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11694 INSTRUMENTTYPE: GC-EI-Orbitrap
11695 IONIZATION: EI+
11696 LICENSE: CC BY-NC
11697 COMMENT:
11698 Num Peaks: 15
11699 74.0151 319192 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
11700 75.02296 219907 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
11701 76.03078 283761 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
11702 77.03859 2096450 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
11703 78.04644 2417510 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
11704 79.04165 213600
11705 91.05426 155223 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
11706 95.04917 421914 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
11707 102.04643 856871 "Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
11708 103.05422 4374351 "Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
11709 104.06204 1183120 "Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
11710 105.04474 177273
11711 131.04913 13156546 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
11712 132.05693 2373192 "Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False"
11713 133.06024 161844
11714
11715 NAME: Citral (Geranial)
11716 SCANNUMBER: -1
11717 RETENTIONTIME: -1
11718 RETENTIONINDEX: 1268
11719 PRECURSORMZ: 152.11948
11720 PRECURSORTYPE: [M]+
11721 IONMODE: Positive
11722 SPECTRUMTYPE: Centroid
11723 FORMULA: C10H16O
11724 INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N
11725 INCHI:
11726 SMILES: CC(=CCCC(=CC=O)C)C
11727 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11728 COLLISIONENERGY: 70eV
11729 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11730 INSTRUMENTTYPE: GC-EI-Orbitrap
11731 IONIZATION: EI+
11732 LICENSE: CC BY-NC
11733 COMMENT:
11734 Num Peaks: 45
11735 70.07774 22907 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False"
11736 73.04683 18183
11737 77.0386 146231 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
11738 78.0339 76701
11739 79.04166 781736
11740 80.04497 106210
11741 81.06988 384283 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
11742 82.04131 104698
11743 83.04914 868105 "Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True"
11744 84.05699 527779 "Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
11745 85.0648 58647 "Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True"
11746 89.03861 10663 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
11747 91.05426 350990 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
11748 92.06206 63025 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
11749 93.06995 58685 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
11750 94.07774 450576 "Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False"
11751 95.04917 323876 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
11752 96.0444 34260
11753 97.06483 23061 "Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
11754 98.07259 16502
11755 103.05424 26470 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11756 105.06992 73591 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11757 106.07774 20220 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False"
11758 107.08553 74783 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True"
11759 108.09333 47734 "Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False"
11760 109.06483 200756 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
11761 109.10121 423712 "Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True"
11762 110.07262 101406 "Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False"
11763 115.05421 39126 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
11764 117.06987 37851 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
11765 119.08555 224629 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
11766 120.08888 37559
11767 121.10118 56239 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
11768 122.09652 9432
11769 123.11681 421680 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True"
11770 124.11208 50388
11771 132.09335 11128 "Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12"
11772 134.10899 21342 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
11773 135.06247 16363
11774 135.08041 12605 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
11775 137.09608 667918 "Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True"
11776 138.09943 64412
11777 147.06554 8853
11778 152.11948 33100 "Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False"
11779 211.06044 13594
11780
11781 NAME: 1-Fluronaphthalene
11782 SCANNUMBER: -1
11783 RETENTIONTIME: -1
11784 RETENTIONINDEX: 1196.4
11785 PRECURSORMZ: 146.0526
11786 PRECURSORTYPE: [M]+
11787 IONMODE: Positive
11788 SPECTRUMTYPE: Centroid
11789 FORMULA: C10H7F
11790 INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N
11791 INCHI:
11792 SMILES: C1=CC=C2C(=C1)C=CC=C2F
11793 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11794 COLLISIONENERGY: 70eV
11795 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11796 INSTRUMENTTYPE: GC-EI-Orbitrap
11797 IONIZATION: EI+
11798 LICENSE: CC BY-NC
11799 COMMENT:
11800 Num Peaks: 17
11801 74.01511 47356 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
11802 75.0104 23523
11803 83.04916 37229
11804 87.02294 20812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
11805 94.04138 27135
11806 98.01518 33085
11807 99.02298 70039 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
11808 100.0308 22621
11809 120.03701 145741
11810 125.03863 100087 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
11811 126.04644 163768
11812 144.03697 58222
11813 145.04477 45990 "Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F"
11814 146.0526 1698266 "Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False"
11815 147.05591 185764
11816 163.05527 19250
11817 173.05096 52889
11818
11819 NAME: alpha-Hexylcinnamaldehyde
11820 SCANNUMBER: -1
11821 RETENTIONTIME: -1
11822 RETENTIONINDEX: 1751.1
11823 PRECURSORMZ: 207.03215
11824 PRECURSORTYPE: [M]+
11825 IONMODE: Positive
11826 SPECTRUMTYPE: Centroid
11827 FORMULA: C15H20O
11828 INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N
11829 INCHI:
11830 SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O
11831 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11832 COLLISIONENERGY: 70eV
11833 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11834 INSTRUMENTTYPE: GC-EI-Orbitrap
11835 IONIZATION: EI+
11836 LICENSE: CC BY-NC
11837 COMMENT:
11838 Num Peaks: 47
11839 70.0777 71050 "Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
11840 71.08553 106164 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
11841 75.02295 68626 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
11842 76.03075 69395 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
11843 77.03858 390154 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
11844 78.04644 325538 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
11845 85.1012 65244 "Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
11846 89.0386 514925 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
11847 91.05424 3799280 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
11848 92.05759 284144
11849 95.04917 282870 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
11850 102.04642 205836 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
11851 103.05424 320742 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
11852 104.06205 306758 "Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
11853 105.06992 309477 "Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
11854 109.10123 71760 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True"
11855 111.08046 187832 "Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True"
11856 115.05423 6172663 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
11857 116.06204 1313916 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False"
11858 117.06983 3595885 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
11859 118.07319 472458
11860 124.08831 92323 "Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False"
11861 126.04643 70052
11862 127.05421 163374 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
11863 128.06204 1131265 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False"
11864 129.05774 93750
11865 129.06984 6320722 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True"
11866 130.07327 792934
11867 131.08553 2114886 "Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True"
11868 132.08888 238271
11869 135.08054 78133 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
11870 141.06984 1077844 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
11871 142.07764 263936
11872 143.08553 208280 "Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
11873 144.0569 106547
11874 145.06474 2593633 "Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True"
11875 146.06805 341520
11876 153.06976 100850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
11877 154.07752 68646
11878 155.06029 658298
11879 158.07253 353434
11880 159.08031 328035 "Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True"
11881 171.11671 221580 "Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True"
11882 173.09599 659898 "Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True"
11883 174.09932 130567
11884 201.12727 1646743 "Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True"
11885 202.1351 576546
11886
11887 NAME: Lilial
11888 SCANNUMBER: -1
11889 RETENTIONTIME: -1
11890 RETENTIONINDEX: 1532
11891 PRECURSORMZ: 204.15082
11892 PRECURSORTYPE: [M]+
11893 IONMODE: Positive
11894 SPECTRUMTYPE: Centroid
11895 FORMULA: C14H20O
11896 INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N
11897 INCHI:
11898 SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
11899 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11900 COLLISIONENERGY: 70eV
11901 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11902 INSTRUMENTTYPE: GC-EI-Orbitrap
11903 IONIZATION: EI+
11904 LICENSE: CC BY-NC
11905 COMMENT:
11906 Num Peaks: 38
11907 78.03388 154349
11908 79.04167 251479
11909 89.0386 140983 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
11910 91.05427 2118266 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
11911 92.05762 286363
11912 102.04646 68672 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
11913 103.05425 66944 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
11914 104.06208 140917 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
11915 105.06993 933007 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
11916 106.07327 87756
11917 107.08556 85897 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
11918 115.05425 1399935 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
11919 116.06207 452050 "Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False"
11920 117.06988 1950138 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True"
11921 118.07324 206990
11922 119.08554 1592499 "Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True"
11923 120.08889 165889
11924 128.06207 537574 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
11925 129.0699 170276 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
11926 130.07776 1207836
11927 131.08554 3760584 "Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
11928 132.09335 977824 "Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
11929 133.10117 390893 "Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
11930 134.10896 71281 "Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False"
11931 141.06981 83260 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
11932 143.08551 192670 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
11933 145.10117 530021 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
11934 147.08041 659760 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True"
11935 147.11678 2353890 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
11936 148.08821 768461
11937 149.09151 61470
11938 155.06029 67088
11939 159.11676 135077 "Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True"
11940 161.09602 343616 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
11941 171.11678 110543 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
11942 189.12727 5637073 "Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True"
11943 190.13058 767210
11944 204.15082 284855 "Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False"
11945
11946 NAME: alpha-Amylcinnamyl alcohol
11947 SCANNUMBER: -1
11948 RETENTIONTIME: -1
11949 RETENTIONINDEX: 1688.8
11950 PRECURSORMZ: 204.151
11951 PRECURSORTYPE: [M]+
11952 IONMODE: Positive
11953 SPECTRUMTYPE: Centroid
11954 FORMULA: C14H20O
11955 INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N
11956 INCHI:
11957 SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO
11958 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
11959 COLLISIONENERGY: 70eV
11960 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
11961 INSTRUMENTTYPE: GC-EI-Orbitrap
11962 IONIZATION: EI+
11963 LICENSE: CC BY-NC
11964 COMMENT:
11965 Num Peaks: 40
11966 71.08553 70350 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True"
11967 77.03858 228470 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
11968 78.03387 257695
11969 79.04166 163273
11970 80.04499 67551
11971 81.0699 130664 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
11972 89.0386 222501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
11973 91.05425 2887012 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
11974 92.06206 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
11975 93.06991 67443 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
11976 95.08556 120275 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True"
11977 99.08048 49533 "Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
11978 102.04644 92350 "Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
11979 103.05424 230299 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
11980 104.06206 551840 "Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
11981 105.06991 1202464 "Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
11982 106.07325 42231
11983 115.05423 3189826 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True"
11984 116.05758 546671
11985 117.06985 1273655 "Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True"
11986 118.0732 135623
11987 120.05696 57230 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
11988 126.04642 36311
11989 127.05423 71447 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
11990 128.06204 1185568 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False"
11991 129.06984 1975377 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True"
11992 130.07771 1343488
11993 131.08551 388971 "Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True"
11994 132.08893 48002
11995 133.06477 1848389 "Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True"
11996 134.06813 197781
11997 141.06985 117523 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
11998 142.07768 55761
11999 143.08551 176709 "Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True"
12000 145.06473 217930 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
12001 147.0804 60723 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True"
12002 148.08818 144763
12003 149.0448 41347
12004 155.06029 85761
12005 201.12726 43998 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"
12006
12007 NAME: Eugenol
12008 SCANNUMBER: -1
12009 RETENTIONTIME: -1
12010 RETENTIONINDEX: 1355.6
12011 PRECURSORMZ: 164.08314
12012 PRECURSORTYPE: [M]+
12013 IONMODE: Positive
12014 SPECTRUMTYPE: Centroid
12015 FORMULA: C10H12O2
12016 INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N
12017 INCHI:
12018 SMILES: COC1=C(C=CC(=C1)CC=C)O
12019 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12020 COLLISIONENERGY: 70eV
12021 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12022 INSTRUMENTTYPE: GC-EI-Orbitrap
12023 IONIZATION: EI+
12024 LICENSE: CC BY-NC
12025 COMMENT:
12026 Num Peaks: 45
12027 73.04684 104731
12028 74.01512 83170 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
12029 77.03862 1711648 "Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
12030 78.0339 666443
12031 79.04168 851778
12032 80.04501 69470
12033 81.06992 144722 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
12034 89.03862 225808 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
12035 91.05427 2506040 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
12036 92.05762 116217
12037 93.06995 519764 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True"
12038 94.04137 574987 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
12039 95.04918 365796 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12040 102.04644 235889 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
12041 103.05425 2910824 "Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
12042 104.06207 1594840 "Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
12043 105.06992 1088335 "Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
12044 106.07324 80955
12045 107.04917 358282 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
12046 109.06486 79400 "Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True"
12047 115.05427 364915 "Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
12048 117.06991 68239 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
12049 119.04916 147697 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
12050 121.0648 1762113 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
12051 122.03623 737520 "Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
12052 123.03961 69167
12053 131.04918 2837033 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
12054 132.05699 1599668 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
12055 133.06479 1647019 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
12056 134.06818 159461
12057 135.04404 150539 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True"
12058 137.05971 1138465 "Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
12059 138.06299 100032
12060 147.08041 450573 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
12061 149.05968 2542464 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
12062 150.063 204780
12063 163.07529 188031 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
12064 164.08314 6569096 "Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False"
12065 165.08649 579423
12066 209.01157 67793
12067 281.05102 109921
12068 285.00967 82918
12069 324.98636 73434
12070 355.06976 123911
12071 357.06644 95245
12072
12073 NAME: Isoeugenol
12074 SCANNUMBER: -1
12075 RETENTIONTIME: -1
12076 RETENTIONINDEX: 1452.1
12077 PRECURSORMZ: 164.08308
12078 PRECURSORTYPE: [M]+
12079 IONMODE: Positive
12080 SPECTRUMTYPE: Centroid
12081 FORMULA: C10H12O2
12082 INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N
12083 INCHI:
12084 SMILES: CC=CC1=CC(=C(C=C1)O)OC
12085 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12086 COLLISIONENERGY: 70eV
12087 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12088 INSTRUMENTTYPE: GC-EI-Orbitrap
12089 IONIZATION: EI+
12090 LICENSE: CC BY-NC
12091 COMMENT:
12092 Num Peaks: 43
12093 75.02295 139431 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
12094 76.01818 37425
12095 77.03858 475441 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
12096 79.04166 404963
12097 81.06994 55579 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
12098 85.00729 80657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
12099 85.10113 42873 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
12100 86.01516 34483 "Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False"
12101 89.03856 63996 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
12102 91.05426 731806 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True"
12103 92.05756 72370
12104 93.06995 162557 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True"
12105 95.0492 90439 "Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12106 96.04438 205558
12107 97.04773 24818
12108 98.09651 84936
12109 103.04166 865621
12110 104.04948 342171
12111 105.04475 271049
12112 106.02885 67166
12113 107.04922 103264 "Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
12114 115.05423 106379 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True"
12115 119.04916 148823 "Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True"
12116 121.06475 421796 "Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True"
12117 122.06818 35870
12118 131.04913 755331 "Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True"
12119 132.05692 267118 "Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False"
12120 133.06476 426164 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True"
12121 137.05978 117986 "Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True"
12122 146.05998 196203
12123 147.05524 150795
12124 149.05971 591194 "Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True"
12125 150.06313 28905
12126 155.06027 237477
12127 159.05524 68597
12128 160.06296 145563
12129 163.07529 141083 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
12130 164.08308 2337211 "Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False"
12131 165.08644 207798
12132 171.05521 84162
12133 184.08798 25253
12134 207.03244 29511
12135 225.04286 40788
12136
12137 NAME: 4-Methoxybenzyl alcohol
12138 SCANNUMBER: -1
12139 RETENTIONTIME: -1
12140 RETENTIONINDEX: 1285.7
12141 PRECURSORMZ: 138.06746
12142 PRECURSORTYPE: [M]+
12143 IONMODE: Positive
12144 SPECTRUMTYPE: Centroid
12145 FORMULA: C8H10O2
12146 INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N
12147 INCHI:
12148 SMILES: COC1=CC=C(C=C1)CO
12149 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12150 COLLISIONENERGY: 70eV
12151 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12152 INSTRUMENTTYPE: GC-EI-Orbitrap
12153 IONIZATION: EI+
12154 LICENSE: CC BY-NC
12155 COMMENT:
12156 Num Peaks: 25
12157 74.01508 92951 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
12158 77.03858 2774913 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
12159 78.03387 794728
12160 79.04164 1427235
12161 80.04496 107511
12162 85.06479 227982 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
12163 89.03858 391206 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
12164 91.05424 1328456 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
12165 92.02566 426879 "Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False"
12166 94.04132 3840171 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
12167 95.04913 853517 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12168 105.03351 1578123 "Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True"
12169 106.04132 624961 "Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False"
12170 107.04914 1278412 "Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
12171 108.05249 118930
12172 109.06479 8142086 "Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True"
12173 110.06814 647871
12174 121.06476 3152403 "Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
12175 122.06811 335126
12176 123.044 369789 "Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True"
12177 135.04401 795817 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
12178 136.05186 191014 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
12179 137.05966 3625137 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
12180 138.06746 3606238 "Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False"
12181 139.07082 334375
12182
12183 NAME: Methyleugenol
12184 SCANNUMBER: -1
12185 RETENTIONTIME: -1
12186 RETENTIONINDEX: 1398.8
12187 PRECURSORMZ: 178.09866
12188 PRECURSORTYPE: [M]+
12189 IONMODE: Positive
12190 SPECTRUMTYPE: Centroid
12191 FORMULA: C11H14O2
12192 INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
12193 INCHI:
12194 SMILES: COC1=C(C=C(C=C1)CC=C)OC
12195 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12196 COLLISIONENERGY: 70eV
12197 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12198 INSTRUMENTTYPE: GC-EI-Orbitrap
12199 IONIZATION: EI+
12200 LICENSE: CC BY-NC
12201 COMMENT:
12202 Num Peaks: 44
12203 77.03857 3248478 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
12204 78.04642 1250218 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
12205 79.04165 2942231
12206 80.04499 207903
12207 89.03859 1133909 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
12208 90.04646 448141 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
12209 91.05424 10097310 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
12210 92.05759 1154565
12211 93.06988 202868 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
12212 94.04134 189141 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
12213 95.04916 696896 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12214 102.04642 565541 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
12215 103.05422 6558848 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
12216 104.05757 957870
12217 105.0699 2086694 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
12218 106.04131 317183 "Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False"
12219 107.04913 9143905 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
12220 108.05248 929785
12221 115.05421 3883176 "Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
12222 116.05757 710846
12223 117.06984 1085768 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
12224 118.04122 283361 "Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False"
12225 119.04913 1131142 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True"
12226 120.05695 665240 "Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False"
12227 121.06474 767745 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True"
12228 131.04915 1712245 "Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
12229 132.05695 692877 "Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
12230 133.06476 411395 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
12231 135.0804 3075233 "Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True"
12232 136.08374 474723
12233 145.06471 505599 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
12234 146.07256 630792 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False"
12235 147.08034 9804147 "Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True"
12236 148.08368 1062419
12237 149.05962 802328 "Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True"
12238 151.07524 2029293 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
12239 152.07861 274838
12240 161.05962 197516 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
12241 162.06741 191019 "Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False"
12242 163.07523 7098975 "Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True"
12243 164.07864 786647
12244 177.09088 450781 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
12245 178.09866 17681958 "Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False"
12246 179.10199 2013476
12247
12248 NAME: Cinnamyl alcohol
12249 SCANNUMBER: -1
12250 RETENTIONTIME: -1
12251 RETENTIONINDEX: 1309.5
12252 PRECURSORMZ: 134.07257
12253 PRECURSORTYPE: [M]+
12254 IONMODE: Positive
12255 SPECTRUMTYPE: Centroid
12256 FORMULA: C9H10O
12257 INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N
12258 INCHI:
12259 SMILES: C1=CC=C(C=C1)/C=C/CO
12260 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12261 COLLISIONENERGY: 70eV
12262 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12263 INSTRUMENTTYPE: GC-EI-Orbitrap
12264 IONIZATION: EI+
12265 LICENSE: CC BY-NC
12266 COMMENT:
12267 Num Peaks: 29
12268 74.0151 184973 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
12269 75.01038 156293
12270 76.03077 230397 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
12271 77.03859 1958489 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
12272 78.04644 2513248 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
12273 79.04165 2104406
12274 80.04497 143106
12275 86.01511 84632 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
12276 87.02297 94677 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
12277 89.03858 722835 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
12278 90.04646 116462 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
12279 91.05424 6621026 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
12280 92.06203 8250774 "Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
12281 93.06543 611489
12282 95.04916 321075 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12283 102.04642 468705 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
12284 103.05423 1702405 "Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
12285 104.05756 242368
12286 105.06989 2165852 "Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
12287 106.06513 532054
12288 107.07295 214884
12289 115.05421 3932489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
12290 116.06203 1235671 "Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False"
12291 117.06984 373837 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
12292 131.04913 600050 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
12293 132.0569 114052 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
12294 133.06477 1030751 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
12295 134.07257 1076250 "Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False"
12296 135.0759 89327
12297
12298 NAME: Benzyl alcohol
12299 SCANNUMBER: -1
12300 RETENTIONTIME: -1
12301 RETENTIONINDEX: 1033.2
12302 PRECURSORMZ: 108.05694
12303 PRECURSORTYPE: [M]+
12304 IONMODE: Positive
12305 SPECTRUMTYPE: Centroid
12306 FORMULA: C7H8O
12307 INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N
12308 INCHI:
12309 SMILES: C1=CC=C(C=C1)CO
12310 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
12311 COLLISIONENERGY: 70eV
12312 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
12313 INSTRUMENTTYPE: GC-EI-Orbitrap
12314 IONIZATION: EI+
12315 LICENSE: CC BY-NC
12316 COMMENT:
12317 Num Peaks: 17
12318 74.01513 403741 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
12319 77.03861 9700787 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
12320 78.03391 2074195
12321 79.0417 22872312
12322 80.04494 1820032
12323 81.06986 331267 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
12324 83.04913 297664 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
12325 89.03859 1893936 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
12326 90.04645 1216224 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
12327 91.05425 2312596 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
12328 95.04917 1023117 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
12329 97.06483 2255963 "Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O"
12330 105.03353 670001 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
12331 107.04915 6650090 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
12332 108.05694 6671440 "Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False"
12333 109.06034 534567
12334 111.08044 645194
12335
12336
12337 NAME: Estragole 7730 NAME: Estragole
12338 SCANNUMBER: -1 7731 SCANNUMBER: -1
12339 RETENTIONTIME: -1 7732 RETENTIONTIME: -1
12340 RETENTIONINDEX: 1202.2 7733 RETENTIONINDEX: 1202.2
12341 PRECURSORMZ: 148.08815 7734 PRECURSORMZ: 148.08815
13044 229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" 8437 229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True"
13045 230.16087 7240607 8438 230.16087 7240607
13046 231.16425 575325 8439 231.16425 575325
13047 244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" 8440 244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"
13048 245.18433 1000284 8441 245.18433 1000284
13049
13050 NAME: Tonalide
13051 SCANNUMBER: -1
13052 RETENTIONTIME: -1
13053 RETENTIONINDEX: 1845.3
13054 PRECURSORMZ: 258.19778
13055 PRECURSORTYPE: [M]+
13056 IONMODE: Positive
13057 SPECTRUMTYPE: Centroid
13058 FORMULA: C18H26O
13059 INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N
13060 INCHI:
13061 SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
13062 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13063 COLLISIONENERGY: 70eV
13064 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13065 INSTRUMENTTYPE: GC-EI-Orbitrap
13066 IONIZATION: EI+
13067 LICENSE: CC BY-NC
13068 COMMENT:
13069 Num Peaks: 46
13070 77.03857 420414 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
13071 85.10118 395621 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True"
13072 91.05425 4918840 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
13073 92.06206 1582310 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
13074 105.06989 482246 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
13075 115.05421 2090638 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
13076 116.06201 372945 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
13077 117.06985 496619 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
13078 128.062 2960069 "Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False"
13079 129.06982 1888530 "Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True"
13080 130.07764 360786
13081 131.08551 1065711 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
13082 141.06981 2796885 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
13083 142.07768 2355920
13084 143.0855 1704029 "Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
13085 144.09329 469187 "Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False"
13086 145.1011 5173900 "Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True"
13087 146.10443 624470
13088 152.06195 925009
13089 153.06978 1559379 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
13090 154.07758 738617
13091 155.0854 1835349 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
13092 156.09325 1367710
13093 157.10107 2631013 "Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True"
13094 158.10445 525997
13095 165.06979 611515 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
13096 169.10107 781066 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
13097 170.10881 840750
13098 171.11667 1310172 "Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True"
13099 173.13232 941903 "Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True"
13100 183.08034 482416 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
13101 184.12456 571992
13102 185.09599 1303186 "Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True"
13103 187.1116 11073620 "Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True"
13104 188.11493 1494678
13105 199.14801 1287120 "Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True"
13106 200.15587 455126
13107 201.12726 4964368 "Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True"
13108 202.13057 763652
13109 213.12732 411656 "Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True"
13110 227.14296 466864 "Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True"
13111 243.17429 34874372 "Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True"
13112 244.17755 6246278
13113 245.18097 483762
13114 258.19778 5737726 "Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False"
13115 259.20117 1113655
13116
13117 NAME: Traseolide
13118 SCANNUMBER: -1
13119 RETENTIONTIME: -1
13120 RETENTIONINDEX: 1831
13121 PRECURSORMZ: 217.14879
13122 PRECURSORTYPE: [M]+
13123 IONMODE: Positive
13124 SPECTRUMTYPE: Centroid
13125 FORMULA: C18H26O
13126 INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N
13127 INCHI:
13128 SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C
13129 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13130 COLLISIONENERGY: 70eV
13131 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13132 INSTRUMENTTYPE: GC-EI-Orbitrap
13133 IONIZATION: EI+
13134 LICENSE: CC BY-NC
13135 COMMENT:
13136 Num Peaks: 17
13137 115.05371 2203380 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
13138 128.06145 3045262 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
13139 129.06924 2520206 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
13140 131.08495 2125707 "Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
13141 139.0536 296342 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
13142 141.0692 3492021 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
13143 142.07704 275760
13144 145.10049 909814 "Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True"
13145 159.11604 964889 "Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True"
13146 171.11592 5078112
13147 172.11926 1077045
13148 173.13158 4524123
13149 174.13495 658014
13150 185.13153 2645276
13151 215.142 17007714 "Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True"
13152 216.14529 2692957
13153 217.14879 184345
13154
13155 NAME: Galaxolide
13156 SCANNUMBER: -1
13157 RETENTIONTIME: -1
13158 RETENTIONINDEX: 1830.6
13159 PRECURSORMZ: 258.19662
13160 PRECURSORTYPE: [M]+
13161 IONMODE: Positive
13162 SPECTRUMTYPE: Centroid
13163 FORMULA: C18H26O
13164 INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N
13165 INCHI:
13166 SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
13167 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13168 COLLISIONENERGY: 70eV
13169 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13170 INSTRUMENTTYPE: GC-EI-Orbitrap
13171 IONIZATION: EI+
13172 LICENSE: CC BY-NC
13173 COMMENT:
13174 Num Peaks: 59
13175 76.03041 290565 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
13176 77.03823 396371 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
13177 84.09302 248218 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
13178 85.10081 266053 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
13179 89.03819 493604 "Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
13180 105.06942 312306 "Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
13181 115.0537 2115083 "Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
13182 116.05705 390843
13183 117.0693 349352 "Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
13184 128.06143 2988800 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
13185 129.06924 2445327 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
13186 130.07269 396084
13187 131.08493 731799 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
13188 139.05356 298525 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
13189 141.06918 3364245 "Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True"
13190 142.07701 2469096
13191 143.08482 2934842 "Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True"
13192 144.08821 418408
13193 145.10046 878443 "Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
13194 152.06126 1051185
13195 153.06906 1985514 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
13196 154.07687 1018495
13197 155.08472 2324340
13198 156.09256 1761996
13199 157.10034 3207379
13200 158.10374 562953
13201 159.116 931186
13202 165.06906 1250721 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
13203 166.07684 448621 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10"
13204 167.08466 929497 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
13205 168.09241 757716
13206 169.10028 1900262
13207 170.10815 1219884
13208 171.11592 4946132
13209 172.11929 1033323
13210 173.13158 952902
13211 181.10024 319981 "Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13"
13212 182.10808 259126
13213 183.11592 1778630 "Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True"
13214 184.12373 852251
13215 185.1315 2521546
13216 186.1394 673912
13217 187.11075 1394223
13218 188.11862 632415
13219 197.13152 648804 "Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True"
13220 198.13925 1067441
13221 199.11075 764738 "Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True"
13222 201.12636 1092152
13223 213.16272 9485570 "Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
13224 214.16602 2064280
13225 225.16266 484718 "Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True"
13226 227.14186 443196
13227 228.1862 630448
13228 243.17317 24290150 "Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True"
13229 244.17647 4434435
13230 245.17976 412224
13231 257.18899 284730 "Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
13232 258.19662 4498180 "Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False"
13233 259.19992 886333
13234
13235 NAME: Aldrin
13236 SCANNUMBER: -1
13237 RETENTIONTIME: -1
13238 RETENTIONINDEX: 1940.1
13239 PRECURSORMZ: 332.89548
13240 PRECURSORTYPE: [M]+
13241 IONMODE: Positive
13242 SPECTRUMTYPE: Centroid
13243 FORMULA: C12H8Cl6
13244 INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N
13245 INCHI:
13246 SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
13247 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13248 COLLISIONENERGY: 70eV
13249 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13250 INSTRUMENTTYPE: GC-EI-Orbitrap
13251 IONIZATION: EI+
13252 LICENSE: CC BY-NC
13253 COMMENT:
13254 Num Peaks: 166
13255 70.07742 177641
13256 71.08522 171676
13257 74.01479 85058 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
13258 75.02262 203477 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
13259 77.03825 454328 "Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True"
13260 78.04609 82270 "Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
13261 79.05389 1332865 "Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
13262 80.05723 90682
13263 81.9232 75395
13264 82.94463 100370 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
13265 83.97584 97805
13266 84.09302 240250
13267 84.98364 124825 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
13268 85.00697 200685 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
13269 85.06445 134033
13270 85.1008 353565
13271 86.0147 160581 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
13272 87.02259 84084 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
13273 89.03818 106654 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
13274 92.00302 82717
13275 93.0109 373415
13276 94.04094 92913
13277 95.97574 97011
13278 96.98356 212496 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
13279 98.0147 240233
13280 99.02252 204843 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
13281 99.11642 91227
13282 100.00705 117671
13283 101.01484 1145507 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
13284 102.004 80407
13285 102.04603 170496 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
13286 103.01187 398164
13287 106.94453 205811 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
13288 107.97568 131130
13289 108.94158 262666
13290 108.98352 123286 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
13291 109.99133 416902
13292 110.49297 86543
13293 110.9898 310917
13294 113.01474 202503 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
13295 114.97176 128477
13296 115.05373 168487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
13297 116.90546 118881 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
13298 118.90254 150427
13299 119.97556 116175
13300 120.98336 184345 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
13301 123.02232 112677 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
13302 125.01475 158685 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
13303 126.04579 108477
13304 126.97172 127178
13305 127.97025 89063
13306 129.93668 81764
13307 130.9444 117497 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
13308 131.93361 122411
13309 132.94145 165322
13310 134.97574 68735 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
13311 136.97267 75498
13312 140.90526 208667 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
13313 142.9024 264294
13314 144.94141 152810
13315 146.99881 98781 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
13316 149.0226 137127
13317 150.04568 351892
13318 151.05341 188058 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
13319 152.06128 328214
13320 156.9597 102041 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
13321 158.95673 98532
13322 160.00662 120409
13323 164.90518 73688 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
13324 166.90225 152951
13325 168.9178 88418
13326 180.95978 84634 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
13327 182.97549 135860 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
13328 184.00647 117981
13329 184.97255 118804 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
13330 186.02212 864875
13331 187.02991 258207 "Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl"
13332 188.0191 286420
13333 189.02702 68073
13334 190.92067 741218 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
13335 191.92392 78734
13336 192.91771 767828 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
13337 193.96761 179595
13338 194.91473 297216
13339 195.96464 140189
13340 200.88158 125181
13341 202.87868 183411
13342 204.8756 93896
13343 205.92554 73194
13344 206.97519 127597 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
13345 208.92386 96879
13346 209.01076 148465
13347 213.88946 410739
13348 215.88652 550180
13349 216.93628 523654 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
13350 217.88364 333074
13351 217.93962 73703
13352 218.93335 450634 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
13353 219.98303 1206975
13354 220.93048 146093
13355 220.99112 770361 "Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2"
13356 221.9801 960035
13357 222.98819 529350
13358 223.97717 240980
13359 224.88164 115385 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
13360 224.98498 90942
13361 225.88951 208048
13362 226.89729 545647 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
13363 227.88648 272590
13364 228.89436 582051
13365 229.88361 169820
13366 229.94408 374911
13367 230.89143 274213
13368 231.9411 216771
13369 233.93843 66312
13370 234.84258 283794 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
13371 236.83964 448307
13372 238.83667 298111
13373 240.834 94780
13374 242.95148 76664 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
13375 247.85039 409588
13376 248.85869 168967
13377 249.84744 681279
13378 250.85564 485652
13379 251.84439 472079
13380 252.8942 432262
13381 253.84154 144277
13382 254.89146 199070
13383 254.95183 1697762 "Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3"
13384 255.96024 890171
13385 256.94888 1679928
13386 257.95718 855043
13387 258.94598 659103
13388 259.95432 263760
13389 260.85821 4068463 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
13390 260.96179 94404
13391 261.8613 333687
13392 262.85522 6608206 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
13393 263.85828 618644
13394 264.85223 4209659
13395 264.91296 137618 "Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4"
13396 265.85513 471082
13397 266.8493 1346223
13398 266.91003 184949 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
13399 267.85226 171243
13400 268.8464 291628
13401 268.90683 84589
13402 290.92831 1584173 "Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True"
13403 291.93109 220839
13404 292.92538 2006302
13405 293.92828 256630
13406 294.9223 987112
13407 295.82669 675509
13408 295.92493 123355
13409 296.91931 213076
13410 297.82376 1309095
13411 298.82684 103267
13412 299.82083 1044695
13413 300.82407 74824
13414 301.81787 447496
13415 303.81479 102898
13416 326.90485 178886 "Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True"
13417 327.89389 82640
13418 328.90173 264404
13419 329.89066 77595
13420 330.89865 182364
13421
13422 NAME: Endosulfan
13423 SCANNUMBER: -1
13424 RETENTIONTIME: -1
13425 RETENTIONINDEX: 2024.5
13426 PRECURSORMZ: 403.03317
13427 PRECURSORTYPE: [M+H]+
13428 IONMODE: Positive
13429 SPECTRUMTYPE: Centroid
13430 FORMULA: C9H6Cl6O3S
13431 INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N
13432 INCHI:
13433 SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
13434 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13435 COLLISIONENERGY: 70eV
13436 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13437 INSTRUMENTTYPE: GC-EI-Orbitrap
13438 IONIZATION: EI+
13439 LICENSE: CC BY-NC
13440 COMMENT:
13441 Num Peaks: 156
13442 70.07768 26184
13443 71.08549 20542
13444 72.08884 4194
13445 72.98387 4399 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
13446 74.01507 13354 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
13447 75.02289 9178 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
13448 78.99445 25328 "Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO"
13449 79.05421 19851 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
13450 79.92557 7567
13451 80.06199 3147
13452 80.91573 5573
13453 81.0335 3089 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
13454 81.06987 10217
13455 81.92354 4810
13456 82.94495 4517 "Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
13457 83.97614 17336
13458 84.09335 30306
13459 84.98396 28313 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
13460 85.0648 24874
13461 86.01504 12306 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
13462 86.10445 3098
13463 87.02287 3994 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
13464 89.03853 5074 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
13465 93.94122 6032
13466 94.93138 8337
13467 95.04909 4736 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
13468 96.98399 14255 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
13469 97.06479 10442
13470 97.10117 9040
13471 98.01516 21028
13472 98.07259 23310
13473 98.10896 28660
13474 99.04409 27534 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
13475 99.11678 44396
13476 101.96442 43285
13477 102.96296 41084 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
13478 103.96147 9445
13479 106.94494 15312 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
13480 107.97611 16364
13481 108.05688 3578
13482 108.96059 9966 "Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2"
13483 109.10111 3592
13484 110.10889 6199
13485 110.95764 28209
13486 111.11676 4227
13487 116.90591 20174 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
13488 117.9368 3297
13489 118.90298 36211
13490 119.94345 13244
13491 120.94188 8525
13492 120.96057 12350 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
13493 121.02833 8146 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
13494 121.06467 20254
13495 122.94395 6347 "Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS"
13496 122.9575 6644
13497 122.99941 8148 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
13498 125.13237 3586
13499 128.06195 9935
13500 128.15581 4570
13501 129.01 3724 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
13502 129.06976 4296
13503 129.93707 12954
13504 130.99141 8499 "Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2"
13505 131.08543 8274
13506 132.9839 25857 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
13507 133.99162 8523
13508 134.99947 9486 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
13509 135.08034 7112
13510 136.00737 17617
13511 138.00453 2819
13512 140.90581 26526 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
13513 142.90298 32116
13514 151.02394 6760 "Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS"
13515 152.06186 4226
13516 156.9605 11736 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
13517 158.95752 3667
13518 163.05402 5679
13519 164.90587 15544 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
13520 165.06969 10273
13521 166.90289 15678
13522 168.96036 8626 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
13523 169.06442 2750
13524 169.96822 94360
13525 170.97595 16993 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
13526 171.96532 62742 "Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S"
13527 173.94957 7229
13528 174.96368 8681 "Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S"
13529 179.92918 4739
13530 190.92145 17779 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
13531 192.93703 72804 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
13532 194.93414 54582 "Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S"
13533 196.97501 13413 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
13534 200.88258 12945 "Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
13535 202.87956 20250
13536 203.92929 91395
13537 204.8765 7690 "Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O"
13538 204.93721 77105 "Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3"
13539 205.92642 95919
13540 206.93416 78660 "Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3"
13541 207.03215 3252
13542 207.92339 41952
13543 208.03172 2662
13544 208.93127 22810
13545 213.89038 4764
13546 215.90591 3835
13547 226.89813 7911 "Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
13548 228.89549 7592 "Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3"
13549 229.00113 4334
13550 234.84352 111863 "Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
13551 235.852 4576
13552 236.84052 180890
13553 237.84834 12470
13554 238.8376 124358 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
13555 238.8981 180260 "Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4"
13556 239.90665 47507
13557 240.83458 40326
13558 240.89517 265856 "Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3"
13559 241.90362 56950
13560 242.83218 3872
13561 242.8922 155702 "Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True"
13562 243.90076 26569
13563 244.90805 53944 "Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True"
13564 245.89642 3576
13565 247.85112 5232
13566 249.86223 16979
13567 251.85994 8553
13568 260.85922 53653 "Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
13569 262.85629 76588 "Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3"
13570 264.85327 51059 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
13571 266.85037 11536
13572 269.81244 86633
13573 270.90582 17078
13574 271.80948 169342
13575 272.81317 5699
13576 272.90292 3662
13577 273.80649 143601
13578 274.80975 3715
13579 274.87488 106368 "Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
13580 275.8035 62474
13581 275.86432 9114
13582 276.87183 164203 "Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3"
13583 277.80054 13272
13584 277.87521 14314
13585 278.8689 101744 "Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True"
13586 279.87259 5643
13587 280.866 35280 "Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S"
13588 284.02969 2774
13589 304.88538 71204 "Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True"
13590 306.88226 106729
13591 307.88522 6426
13592 308.87933 68975 "Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True"
13593 310.8764 23617
13594 339.85382 22275
13595 341.85101 45438
13596 343.84787 41651
13597 345.84497 13400
13598
13599 NAME: Heptachlor
13600 SCANNUMBER: -1
13601 RETENTIONTIME: -1
13602 RETENTIONINDEX: 1871.1
13603 PRECURSORMZ: 373.8128
13604 PRECURSORTYPE: [M]+
13605 IONMODE: Positive
13606 SPECTRUMTYPE: Centroid
13607 FORMULA: C10H5Cl7
13608 INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N
13609 INCHI:
13610 SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
13611 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13612 COLLISIONENERGY: 70eV
13613 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13614 INSTRUMENTTYPE: GC-EI-Orbitrap
13615 IONIZATION: EI+
13616 LICENSE: CC BY-NC
13617 COMMENT:
13618 Num Peaks: 135
13619 70.07739 263476
13620 71.0852 193256
13621 72.98362 72080 "Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True"
13622 81.92321 71778
13623 82.94462 81505 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
13624 83.97578 111020
13625 84.09301 284248
13626 84.94167 147823
13627 85.00693 217062 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
13628 85.06442 137723
13629 85.10078 692039
13630 86.01469 109288 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
13631 94.9679 79974 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
13632 95.97573 96559
13633 96.98355 421688 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
13634 97.98206 403895
13635 98.0147 170956
13636 98.10859 95835
13637 98.99918 516011 "Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True"
13638 99.11639 106698
13639 100.00696 3857399
13640 101.01036 290316
13641 102.00404 1243074
13642 103.00742 134790
13643 103.05375 138697
13644 106.94449 82882 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
13645 107.97556 144783
13646 108.98348 157926 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
13647 113.96394 191212
13648 114.96245 406553
13649 115.97033 231577
13650 116.90541 219326 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
13651 118.90249 342301
13652 119.94297 215718
13653 120.89951 179778
13654 120.94141 118814
13655 122.01454 101573
13656 123.02228 166384 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
13657 124.03011 106500
13658 125.038 82117 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
13659 129.93658 149810
13660 130.9444 69415 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
13661 131.95219 504321
13662 131.97552 67955
13663 132.9507 593791
13664 132.98335 87135 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
13665 133.45229 68627
13666 133.94926 392270
13667 134.97563 664421 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
13668 135.9649 172069
13669 136.97267 372132
13670 140.90529 289623 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
13671 142.90234 300183
13672 144.89934 114427
13673 157.99094 73718
13674 158.9988 150127 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
13675 160.00658 528204
13676 161.00993 87460
13677 162.00366 158231
13678 164.90501 151355 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
13679 166.90212 185756 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
13680 168.93639 237290 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
13681 169.96744 65713
13682 170.93341 143150
13683 182.97536 125311 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
13684 184.97235 75388
13685 192.9176 96634 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
13686 193.96744 607111
13687 194.97533 186017 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
13688 195.96448 417843
13689 196.97238 85367
13690 197.96141 70852
13691 200.88174 101981 "Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True"
13692 202.87875 154799
13693 203.92844 120526
13694 204.87567 97407
13695 205.92551 119332
13696 216.93623 230694 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
13697 218.93327 230036
13698 222.98146 84457
13699 227.92845 121342
13700 228.93628 101263
13701 229.94403 950855
13702 230.93352 175994
13703 231.94107 859297
13704 232.94418 122255
13705 233.93808 266484
13706 234.84256 1778175 "Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
13707 235.85074 600006
13708 236.83958 2976981
13709 237.8477 1044661
13710 238.83659 1961412
13711 239.8447 690212
13712 240.8336 700361
13713 240.89403 87822 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
13714 241.84187 238663
13715 242.83076 115939
13716 250.89732 99707 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
13717 252.89415 129094
13718 254.89151 67022
13719 263.90497 933872
13720 264.91269 246171
13721 265.90201 1205287
13722 266.90973 267821
13723 267.89905 615887
13724 268.90793 141431
13725 269.81137 3275228
13726 269.89624 124295
13727 270.81467 171862
13728 271.80835 6382147
13729 272.81162 335156
13730 273.80539 5028100
13731 274.8085 257477
13732 275.80234 2098279
13733 276.80557 108965
13734 277.79944 503315
13735 298.87351 251577
13736 299.88162 134566
13737 300.87057 400256
13738 301.87897 175869
13739 302.86762 277915
13740 303.87573 119276
13741 304.86462 76296
13742 334.84998 595616
13743 335.85358 66965
13744 336.84702 1145708
13745 337.85034 114240
13746 338.84393 892205
13747 339.84705 98616
13748 340.84097 397252
13749 342.83758 90355
13750 369.81882 89592 "Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False"
13751 371.8157 207108
13752 373.8128 185914
13753 375.80978 111903
13754
13755 NAME: cis-Heptachlor epoxide
13756 SCANNUMBER: -1
13757 RETENTIONTIME: -1
13758 RETENTIONINDEX: 2026.1
13759 PRECURSORMZ: 389.80774
13760 PRECURSORTYPE: [M]+
13761 IONMODE: Positive
13762 SPECTRUMTYPE: Centroid
13763 FORMULA: C10H5Cl7O
13764 INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N
13765 INCHI:
13766 SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl
13767 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13768 COLLISIONENERGY: 70eV
13769 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13770 INSTRUMENTTYPE: GC-EI-Orbitrap
13771 IONIZATION: EI+
13772 LICENSE: CC BY-NC
13773 COMMENT:
13774 Num Peaks: 193
13775 70.07742 279853
13776 71.08523 177786
13777 72.98366 91164 "Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
13778 74.01477 63609 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
13779 74.99928 66745 "Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
13780 81.03317 2056382 "Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
13781 81.9232 60463
13782 82.0365 142280
13783 82.94463 218478 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
13784 83.97582 111557
13785 84.09302 319740
13786 84.9417 323459
13787 85.00694 178886 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
13788 85.1008 619563
13789 86.01472 156325 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
13790 86.99924 590087 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
13791 88.99629 214714
13792 89.03818 221054 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
13793 94.96796 82649 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
13794 95.97575 124585
13795 96.98356 237685 "Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True"
13796 98.01468 137643
13797 98.98055 128989
13798 99.11639 83121
13799 106.94454 234406 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
13800 107.97562 146974
13801 108.46789 101152
13802 108.94151 347675
13803 108.98347 197476 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
13804 109.46639 117550
13805 110.0146 96458
13806 110.95725 101179
13807 111.02242 153230 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
13808 114.994 602328 "Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True"
13809 116.90544 238676 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
13810 116.991 191103
13811 118.90252 279382
13812 119.9755 154752
13813 120.89951 92731 "Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O"
13814 120.98341 245802 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
13815 121.9726 73381
13816 122.9757 529330 "Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2"
13817 124.97279 290566
13818 126.44679 75065
13819 129.93657 143750
13820 130.94437 136183 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
13821 131.93372 129834
13822 132.94136 210304
13823 140.90532 367870 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
13824 142.90237 417064
13825 144.8994 206725 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
13826 144.9413 82149
13827 146.99889 314763 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
13828 148.00662 75598
13829 148.99585 121815
13830 149.02258 115737
13831 150.97046 293979 "Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O"
13832 152.96742 178149
13833 154.94403 85082 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
13834 156.95982 167329 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
13835 158.95694 96594
13836 164.90511 158565 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
13837 166.90218 259666 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
13838 168.91783 161890
13839 169.96773 97224
13840 180.95962 234476 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
13841 181.96747 252647
13842 182.91571 336264 "Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O"
13843 182.97533 614913 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
13844 183.96463 171182
13845 184.91274 415098
13846 184.97237 229749
13847 186.90973 106617
13848 190.92062 411414 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
13849 192.91776 418680 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
13850 193.92117 61139
13851 194.91476 144873 "Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O"
13852 200.88164 141747
13853 202.87884 200874
13854 203.92853 278670
13855 204.87598 175628 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
13856 204.9364 78856 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
13857 205.92555 251357
13858 206.93349 83247
13859 207.92271 79521
13860 213.88948 164928
13861 214.92056 83591 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
13862 215.88655 324863
13863 216.93631 1078112 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
13864 217.92563 317325
13865 218.93332 962800
13866 219.92313 222403
13867 220.93047 296279 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
13868 221.9202 103165
13869 224.88164 74894 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
13870 225.88953 96617
13871 226.89734 256181 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
13872 227.88657 137554
13873 228.89438 215973
13874 229.88385 71980
13875 230.89163 89757 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
13876 232.93109 88551 "Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O"
13877 234.84262 1090444 "Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
13878 234.92798 71101
13879 235.85149 105721
13880 236.83963 1781298
13881 237.8894 297193
13882 238.83666 1156654 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
13883 238.89738 146045
13884 239.88648 267444
13885 240.83366 377044
13886 240.89432 199705
13887 241.88348 113660
13888 242.83086 63311
13889 242.89127 104712
13890 244.93091 96156 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
13891 245.93896 120709
13892 246.92801 78410
13893 247.85037 106597
13894 247.9361 85464
13895 248.85831 101916
13896 249.84741 182838
13897 250.89717 1053153 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
13898 251.84445 135972
13899 251.90584 403706
13900 252.89421 1374350
13901 253.84157 58378
13902 253.90283 369965
13903 254.89142 823106
13904 255.90002 170015
13905 256.88879 320936 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
13906 258.88605 95159
13907 260.85821 1332792 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
13908 261.86151 85834
13909 262.85522 2173622 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
13910 263.85837 151115
13911 264.8523 1388188 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
13912 265.85553 100973
13913 266.8493 483580
13914 268.84647 107291
13915 269.81137 338715
13916 271.80844 633755
13917 272.85821 124209 "Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True"
13918 273.80551 531677
13919 274.85522 155065 "Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6"
13920 275.80249 232986
13921 275.86322 109212
13922 276.85226 99186 "Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O"
13923 277.86066 61327
13924 278.89191 149734 "Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O"
13925 279.89987 636380
13926 280.88922 252086 "Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O"
13927 281.89688 840756
13928 282.88629 188431
13929 283.89386 386298
13930 284.81589 132037
13931 284.90164 68343
13932 285.89059 82121
13933 286.85483 90185
13934 286.87372 443779 "Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5"
13935 288.87079 603399
13936 290.86786 381721
13937 292.86499 116737
13938 297.86603 68570
13939 299.86264 96378
13940 301.85968 60487
13941 314.86844 746391 "Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True"
13942 315.8714 72431
13943 316.86536 1222992
13944 317.86826 115399
13945 318.8624 835895
13946 319.86551 80122
13947 320.8595 280259
13948 324.84653 93455
13949 326.84412 67194
13950 332.83432 153950
13951 334.83145 289832
13952 336.82858 238542
13953 338.82483 99116 "Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O"
13954 350.84488 3011829 "Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True"
13955 351.84827 325409
13956 352.84183 5820915
13957 353.84524 627164
13958 354.83884 4702966
13959 355.84219 509230
13960 356.83588 1971814
13961 357.83929 204856
13962 358.83282 468435
13963 360.82968 59998
13964 385.81372 71043 "Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True"
13965 387.81076 167463
13966 389.80774 156840
13967 391.80478 83408
13968
13969 NAME: Endosulfan sulphate
13970 SCANNUMBER: -1
13971 RETENTIONTIME: -1
13972 RETENTIONINDEX: 2328.8
13973 PRECURSORMZ: 422.80997
13974 PRECURSORTYPE: [M]+
13975 IONMODE: Positive
13976 SPECTRUMTYPE: Centroid
13977 FORMULA: C9H6Cl6O4S
13978 INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N
13979 INCHI:
13980 SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
13981 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
13982 COLLISIONENERGY: 70eV
13983 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
13984 INSTRUMENTTYPE: GC-EI-Orbitrap
13985 IONIZATION: EI+
13986 LICENSE: CC BY-NC
13987 COMMENT:
13988 Num Peaks: 167
13989 70.07741 139787
13990 71.08521 87795
13991 74.01477 12223 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
13992 77.03825 16525 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
13993 79.92527 21656
13994 81.92323 24025
13995 82.94465 30847 "Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
13996 83.97582 32485
13997 84.09303 100793
13998 84.98361 68509 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
13999 85.06445 44239
14000 85.1008 218862
14001 86.01473 31243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
14002 86.10412 13875
14003 87.02259 20013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
14004 94.93099 14596
14005 95.93879 24662
14006 95.97562 14400
14007 96.98357 21711 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
14008 98.0358 24324
14009 98.10859 41065
14010 99.02251 39661 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
14011 99.11639 77203
14012 101.96404 127826
14013 102.96255 118641 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S"
14014 103.96106 34890
14015 106.94453 44667 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
14016 107.97556 28972
14017 108.94154 51618
14018 116.90546 46964 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
14019 118.90251 76581
14020 119.943 61690
14021 120.94155 73724
14022 121.02781 62339 "Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2"
14023 121.06421 26472
14024 122.99889 33593 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
14025 129.93654 23102
14026 130.9444 19793 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
14027 131.93356 12321
14028 132.98337 59712 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
14029 133.99116 10488
14030 134.07191 11834
14031 134.99901 17710 "Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl"
14032 136.00674 37247
14033 140.90526 63104 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
14034 142.90234 79187
14035 144.89932 25378 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O"
14036 145.96773 13390
14037 147.11609 10237
14038 149.02258 12490 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
14039 152.06126 11841
14040 156.95987 43876 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
14041 158.95686 31788
14042 164.90482 30299 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
14043 166.9021 48484 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
14044 168.91782 36361
14045 169.96759 170800
14046 170.95676 43352 "Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3"
14047 171.96462 114685 "Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S"
14048 172.97256 17329 "Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S"
14049 173.94904 18918
14050 179.92865 10734
14051 181.92566 10689
14052 190.92076 89137 "Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S"
14053 191.00011 10275
14054 191.9287 15837
14055 192.91774 138366 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
14056 192.97934 50283 "Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2"
14057 193.92531 14762
14058 194.93318 77683 "Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S"
14059 200.88155 58949
14060 202.87871 80651
14061 203.92848 182471
14062 204.87588 41718 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
14063 204.93639 119101 "Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S"
14064 205.92555 191792
14065 206.93347 120074
14066 207.03137 28672
14067 207.92267 71503
14068 208.93037 38741 "Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O"
14069 213.88942 22045
14070 215.8862 29863
14071 216.93593 34935 "Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S"
14072 217.88354 9880
14073 218.93289 35917
14074 220.93057 13207 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
14075 224.88171 12392 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
14076 225.8894 17396
14077 226.89723 453938 "Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True"
14078 227.90042 58631
14079 228.89432 556679
14080 229.89764 52312
14081 230.89131 284496
14082 231.89491 18317
14083 232.8884 59967
14084 234.84259 395308 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
14085 235.8508 97523
14086 236.83963 661820 "Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S"
14087 237.84795 168417
14088 238.83667 420563 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
14089 238.8972 223271 "Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S"
14090 239.84492 195085
14091 239.90524 92587
14092 240.83376 145033
14093 240.89423 294533 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
14094 241.84163 37703
14095 241.90237 145113
14096 242.83072 23335
14097 242.89143 156716
14098 243.89993 52775
14099 244.88849 36218
14100 247.85043 12873
14101 249.84752 16525
14102 250.89728 96513 "Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S"
14103 251.90546 67430
14104 252.89426 130194
14105 253.90242 72598
14106 254.89151 66944 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
14107 255.89941 32045
14108 256.90778 101367 "Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O"
14109 258.90485 101618 "Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S"
14110 260.85828 157998 "Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
14111 262.85522 190102 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
14112 263.86325 12749
14113 264.85232 116277 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
14114 266.84949 43460
14115 269.81134 502628
14116 270.81482 27554
14117 270.90463 14000 "Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4"
14118 271.80841 980783
14119 272.81171 56106
14120 273.80545 782545
14121 273.8656 32540
14122 274.80905 42694
14123 274.87381 158136 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
14124 275.80243 331642
14125 275.86316 70271
14126 276.80551 12792
14127 276.87085 255121 "Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S"
14128 277.79938 78220
14129 277.85971 57912
14130 278.86783 167746
14131 279.87131 16551
14132 280.86487 54385 "Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S"
14133 281.04977 25771
14134 286.87372 122786 "Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True"
14135 288.87082 203556 "Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6"
14136 289.87405 11856
14137 290.86786 125539
14138 292.86511 43365 "Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S"
14139 308.83469 20591 "Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True"
14140 310.83197 36562 "Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3"
14141 312.82864 29301
14142 354.8298 31804
14143 356.82696 48809 "Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S"
14144 358.82431 39222
14145 384.84064 167429 "Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True"
14146 385.8447 14415
14147 386.83771 270680 "Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4"
14148 387.84058 26843
14149 388.83456 184373
14150 389.83795 15376
14151 390.83173 60628
14152 419.80957 59112 "Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False"
14153 421.80637 113096
14154 423.80322 87925
14155 425.80032 34503
14156
14157 NAME: Endrin ketone
14158 SCANNUMBER: -1
14159 RETENTIONTIME: -1
14160 RETENTIONINDEX: 2430.1
14161 PRECURSORMZ: 381.86227
14162 PRECURSORTYPE: [M]+
14163 IONMODE: Positive
14164 SPECTRUMTYPE: Centroid
14165 FORMULA: C12H8Cl6O
14166 INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N
14167 INCHI:
14168 SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl
14169 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14170 COLLISIONENERGY: 70eV
14171 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
14172 INSTRUMENTTYPE: GC-EI-Orbitrap
14173 IONIZATION: EI+
14174 LICENSE: CC BY-NC
14175 COMMENT:
14176 Num Peaks: 234
14177 70.07741 143563
14178 71.08521 96487
14179 72.98366 71606 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
14180 74.01479 39699 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
14181 75.02262 82203 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
14182 77.03824 158965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
14183 78.04608 22292 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
14184 79.0539 192355 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
14185 79.92523 23414
14186 80.06168 19959 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
14187 81.06955 18686 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
14188 81.92323 31492
14189 82.9446 68004 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
14190 83.04878 32309 "Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False"
14191 83.08518 27467
14192 83.97579 31263
14193 84.09302 131523
14194 84.94167 111036
14195 84.9836 63454 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
14196 85.1008 332139
14197 86.01472 82131 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
14198 86.50701 189172
14199 87.02257 114608 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
14200 87.50552 68289
14201 88.03037 21427 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
14202 89.03818 61838 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
14203 91.48755 32355
14204 92.04915 67373
14205 95.93883 18757
14206 96.98357 66559 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
14207 98.01476 42847
14208 98.10859 84829
14209 98.99919 213661 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
14210 99.11641 91770
14211 100.05146 54383
14212 101.01485 279694 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
14213 102.04603 66891 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
14214 103.01187 72208
14215 103.05377 91463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
14216 103.48738 72390
14217 104.02522 44510 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
14218 104.0616 45136 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
14219 104.48598 79231
14220 105.03307 33199 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
14221 105.06944 28936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
14222 105.49382 20420
14223 106.0409 16265 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
14224 106.9445 64891 "Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True"
14225 107.04868 48328 "Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
14226 107.97562 22714
14227 108.05653 62331 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
14228 108.94157 117587
14229 110.95716 23408
14230 110.99912 72024 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
14231 111.04357 68816
14232 112.0469 20920
14233 113.01477 256742 "Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl"
14234 114.01816 45571
14235 115.05371 110289 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
14236 118.04079 18856 "Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O"
14237 118.94444 27113 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2"
14238 120.98338 26993 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
14239 121.02779 25744
14240 122.47409 21207
14241 122.97802 21137 "Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2"
14242 122.99912 72682 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
14243 125.01464 42204 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
14244 126.04584 44302
14245 128.06146 19523 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
14246 129.05402 16851
14247 130.99091 21663
14248 132.96001 97552 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
14249 133.9678 17746
14250 134.97566 153791 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
14251 136.00678 83817
14252 136.97269 151749
14253 137.03795 92699 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
14254 138.00392 19427
14255 138.04572 97340
14256 139.00504 60671
14257 139.05356 442800 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
14258 140.05698 87651
14259 141.00194 19997
14260 141.0692 24927 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
14261 142.94431 28431 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
14262 144.91803 17936
14263 144.98323 24666 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
14264 145.96773 59534
14265 146.9756 298899 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
14266 147.96489 93473
14267 148.00662 38426
14268 148.9726 275474
14269 149.0226 315630
14270 150.02612 20134
14271 151.0114 65798
14272 151.02333 66746
14273 155.08487 18343
14274 156.95987 36727 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
14275 158.97545 104421 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
14276 160.00665 34963
14277 160.9726 56382
14278 162.02211 74682
14279 164.01936 15828
14280 166.92082 71399 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
14281 168.91791 82481
14282 169.96742 79795
14283 170.91492 33794 "Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O"
14284 170.97545 51006 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
14285 171.95097 62465
14286 172.96585 66495 "Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3"
14287 173.01434 330162 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
14288 174.02223 79629
14289 175.01141 135644 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
14290 175.03003 321016 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl"
14291 176.03337 40253
14292 177.02695 68344
14293 179.92856 116060
14294 180.93643 123336 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
14295 181.92557 144962
14296 182.97539 306637 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
14297 183.92278 71251
14298 183.96478 30358
14299 184.97243 168229 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
14300 186.96954 18983
14301 189.05368 17819
14302 192.93634 152546 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
14303 193.94417 47215
14304 194.93347 144418
14305 195.98305 162125
14306 196.9305 89444 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
14307 196.99088 40597 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
14308 197.98024 83921
14309 198.98819 23787
14310 200.88165 30140 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4"
14311 202.87869 43298
14312 203.92853 37175
14313 204.87569 17038 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
14314 205.94405 108981
14315 206.91554 55703 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
14316 206.9753 174654 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
14317 207.03139 45704
14318 207.94118 129924
14319 208.0305 48544
14320 208.93129 203657 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
14321 208.99092 601713 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
14322 209.9803 62610
14323 209.99904 171381
14324 210.92833 98741 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
14325 210.98798 311232
14326 211.99586 69784
14327 212.92531 26170
14328 212.98514 45143
14329 213.88946 153895
14330 214.89742 56175 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
14331 215.88652 184444
14332 216.93626 229026 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
14333 217.88362 83809
14334 218.93327 241613 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
14335 219.93662 19018
14336 220.93036 54831
14337 220.94887 111372 "Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4"
14338 226.89712 58816 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
14339 228.89429 66042
14340 229.94388 54641
14341 230.8914 33978 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
14342 231.94128 51902
14343 232.94873 17083
14344 235.97815 34294
14345 236.98593 28136
14346 237.97498 25222
14347 238.98288 19537
14348 240.89407 29910 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
14349 241.88414 34496
14350 242.95184 657300 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
14351 243.88148 29690
14352 243.96072 179676
14353 244.9489 835680 "Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4"
14354 245.95761 194053
14355 246.94592 386420 "Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O"
14356 247.85043 409682
14357 247.95471 61746
14358 248.85931 43663 "Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5"
14359 248.96187 81359 "Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O"
14360 249.84741 670461
14361 250.8564 125813
14362 251.84448 434528
14363 252.89418 144456 "Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5"
14364 253.84146 130265
14365 254.9099 79256 "Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5"
14366 255.83847 19195
14367 256.90665 16358
14368 260.85831 58504 "Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5"
14369 262.85535 88557 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
14370 264.85236 54081 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
14371 270.94687 75910 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
14372 272.94385 103146
14373 274.95941 40414
14374 275.84543 17719
14375 276.871 24253 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
14376 276.91306 17744 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
14377 277.8421 29698
14378 277.92056 76491
14379 278.90997 30440 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
14380 278.92838 606903 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
14381 279.91779 145190
14382 280.92545 848748
14383 281.04987 19063
14384 281.92783 118178
14385 282.92246 460402
14386 283.92471 40517
14387 284.91934 119307
14388 306.9231 88923 "Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
14389 308.92023 157773
14390 310.91751 111738
14391 312.9324 67655
14392 314.90482 1019649 "Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True"
14393 315.90808 122645
14394 316.90173 1582749
14395 317.90497 153447
14396 318.89877 1003052
14397 319.9021 112189
14398 320.89584 332499
14399 321.89929 37522
14400 322.89297 49473
14401 342.89948 161219
14402 343.90326 21600
14403 344.89645 260246
14404 345.89996 39810
14405 346.89365 172344
14406 347.89743 18869
14407 348.89062 51758
14408 349.87305 23590
14409 351.8707 45923
14410 353.86798 27688
14411
14412 NAME: trans-Chlordane
14413 SCANNUMBER: -1
14414 RETENTIONTIME: -1
14415 RETENTIONINDEX: 2079
14416 PRECURSORMZ: 409.78943
14417 PRECURSORTYPE: [M]+
14418 IONMODE: Positive
14419 SPECTRUMTYPE: Centroid
14420 FORMULA: C10H6Cl8
14421 INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N
14422 INCHI:
14423 SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
14424 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14425 COLLISIONENERGY: 70eV
14426 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
14427 INSTRUMENTTYPE: GC-EI-Orbitrap
14428 IONIZATION: EI+
14429 LICENSE: CC BY-NC
14430 COMMENT:
14431 Num Peaks: 140
14432 70.0774 349496
14433 71.08521 247398
14434 72.98364 125087 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
14435 74.99931 180742 "Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
14436 82.94463 223835 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
14437 83.97579 115395
14438 84.09302 351272
14439 84.94169 332199
14440 84.98362 173653 "Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
14441 85.1008 878833
14442 86.01472 135233 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
14443 87.02254 166569 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
14444 92.06166 396613
14445 95.97566 109394
14446 96.98356 264655 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
14447 97.98208 119269
14448 98.01469 302475
14449 98.99919 486185 "Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
14450 100.00699 366115
14451 101.0148 208578 "Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
14452 102.00404 201660
14453 102.96251 106579
14454 106.94452 176669 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
14455 107.97562 144439
14456 108.9602 405372 "Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
14457 110.95716 149386
14458 114.96247 196680
14459 115.97038 106585
14460 116.90545 502556 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
14461 118.9025 615306
14462 119.94297 253054
14463 120.94144 357718
14464 123.02226 139710 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
14465 129.93657 112485
14466 131.95222 279092
14467 132.95071 417889
14468 133.94917 125048
14469 134.97568 293320 "Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
14470 136.97273 221778
14471 140.90529 324005 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
14472 142.90234 420468
14473 144.89931 209468
14474 156.95978 107777 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
14475 158.95688 120578
14476 160.00659 309270
14477 162.00377 103321
14478 164.90509 152080 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
14479 166.90213 257199 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
14480 168.9178 186558
14481 169.96753 199994
14482 171.96463 109101
14483 182.97537 205091 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
14484 184.97234 118094
14485 190.92058 325203 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
14486 192.91772 382134 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
14487 193.96736 295857
14488 194.9148 279659
14489 194.97527 159215 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
14490 195.98312 472814
14491 197.98004 186747
14492 200.88162 213762
14493 202.87866 306826
14494 203.92847 361223
14495 204.8756 278869
14496 204.93649 135591 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
14497 205.92555 323618
14498 207.92259 109040
14499 215.88654 143230
14500 216.93625 265461 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
14501 217.88336 137360
14502 218.93321 301399
14503 220.93054 116642
14504 226.89722 273358 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
14505 227.88638 188959
14506 228.89433 319757
14507 229.92587 141712
14508 229.94398 754146
14509 230.89148 228888
14510 230.93324 127704
14511 231.94107 604616
14512 232.94423 98158
14513 233.93808 185848
14514 234.84259 1647535 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
14515 235.85103 282668
14516 236.8396 2692353
14517 237.84805 532176
14518 238.83666 1863714
14519 238.89763 116997 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
14520 239.84508 464036
14521 239.88628 189361
14522 240.83368 594993
14523 240.89446 163996 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5"
14524 241.88365 203692
14525 250.89731 152799 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
14526 252.89418 249193
14527 254.90993 169571
14528 260.85818 869427 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
14529 262.85519 1425186 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
14530 263.90497 1589231
14531 264.85226 1203362
14532 264.91254 305031
14533 265.90198 1992619
14534 266.84943 304329
14535 266.91077 405038
14536 267.89905 932955
14537 268.90649 187772
14538 269.81134 1112481
14539 269.89609 203044
14540 271.80841 2202841
14541 272.81158 132172
14542 273.80548 1786018
14543 274.80847 176325
14544 275.8024 736620
14545 276.87067 127779 "Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6"
14546 277.79941 181447
14547 298.87354 712869 "Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5"
14548 299.88065 110618
14549 300.87057 1181892
14550 301.87936 185454
14551 302.86758 832710
14552 303.87518 109055
14553 304.86459 316491
14554 334.84998 474438
14555 336.84702 966695
14556 338.84406 853166
14557 340.8411 396941
14558 342.83771 115026
14559 370.82657 4340910 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
14560 371.82983 456282
14561 372.82352 9745980
14562 373.8269 1067702
14563 374.82056 9376621
14564 375.82398 1018617
14565 376.81754 4983295
14566 377.82089 510876
14567 378.81461 1574483
14568 379.81799 160619
14569 380.81162 291972
14570 407.7926 141779
14571 409.78943 162855
14572
14573 NAME: cis-Chlordane
14574 SCANNUMBER: -1
14575 RETENTIONTIME: -1
14576 RETENTIONINDEX: 2112.9
14577 PRECURSORMZ: 409.78925
14578 PRECURSORTYPE: [M]+
14579 IONMODE: Positive
14580 SPECTRUMTYPE: Centroid
14581 FORMULA: C10H6Cl8
14582 INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N
14583 INCHI:
14584 SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
14585 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14586 COLLISIONENERGY: 70eV
14587 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
14588 INSTRUMENTTYPE: GC-EI-Orbitrap
14589 IONIZATION: EI+
14590 LICENSE: CC BY-NC
14591 COMMENT:
14592 Num Peaks: 158
14593 70.07741 188076
14594 71.08521 164267
14595 72.98364 123121 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True"
14596 74.01476 94408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
14597 74.99932 215490 "Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
14598 77.03824 124151 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
14599 82.94462 223335 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
14600 83.97578 121520
14601 84.09301 254588
14602 84.94165 316920
14603 84.98361 169013 "Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True"
14604 85.10079 371223
14605 86.01469 123597 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
14606 87.02255 169186 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
14607 92.06165 256365
14608 95.97573 103805
14609 96.98357 324265 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
14610 98.01468 322705
14611 98.99918 487658 "Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True"
14612 100.00698 511762
14613 100.99625 105110
14614 101.01485 250702 "Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True"
14615 102.004 267907
14616 102.96256 132992
14617 103.05376 123712 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
14618 106.9445 156835 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
14619 107.97562 141365
14620 108.96016 482922 "Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
14621 110.95717 227198
14622 113.96397 96482
14623 114.97185 213995
14624 115.97032 147128
14625 116.90546 438430 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
14626 118.90252 568369
14627 119.94296 257783
14628 120.89954 337171
14629 120.98344 200586 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
14630 122.99898 164555 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
14631 125.03791 102503 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
14632 126.04578 90784
14633 129.93654 118063
14634 130.9444 90226 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
14635 131.95224 331678
14636 132.95073 461581
14637 132.98332 118254 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
14638 133.94937 162268
14639 134.97566 395564 "Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True"
14640 136.00688 105823
14641 136.97266 285780
14642 140.90529 306114 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
14643 142.90231 404038
14644 144.89934 177763
14645 156.95975 125103 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
14646 158.9568 109666
14647 160.00661 342444
14648 162.00371 102802
14649 164.90518 152913 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
14650 166.90218 265857 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
14651 168.93637 253303 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3"
14652 169.96754 182989
14653 170.9335 133909
14654 171.96454 111411
14655 182.97524 191692 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
14656 184.97243 114164
14657 190.92062 306060 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
14658 192.91772 346393 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
14659 193.96742 345403
14660 194.91481 246727
14661 194.97522 137098 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2"
14662 195.98309 453389
14663 197.98016 186687
14664 200.88165 158971
14665 202.87869 286512
14666 203.9285 330379
14667 204.87587 247707
14668 204.93662 131860 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
14669 205.92552 330246
14670 207.92268 112729
14671 213.8896 87796
14672 215.88649 131010
14673 216.93625 311608 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
14674 217.88342 135852
14675 218.93327 335937
14676 220.93039 114453
14677 225.88927 88671
14678 226.89717 340856
14679 227.88652 195951
14680 228.89435 416828
14681 229.92598 139017
14682 229.94398 758801
14683 230.89143 283756
14684 230.93333 132558
14685 231.94101 635851
14686 233.93814 203959
14687 234.84258 1459338 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
14688 235.85138 162479
14689 236.83962 2528259
14690 237.84831 360735
14691 238.83666 1761046
14692 238.89726 174789 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4"
14693 239.84526 376572
14694 239.88632 178049
14695 240.83368 708240
14696 240.8941 179105 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
14697 241.8835 178462
14698 242.83087 174734
14699 250.89714 205507 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
14700 252.8943 249798
14701 254.90999 166028
14702 260.85818 931228 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
14703 262.85522 1583974 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6"
14704 263.90494 1702255
14705 264.85223 986196
14706 264.91263 293900
14707 265.90198 2124368
14708 266.84927 286645
14709 266.9097 356102
14710 267.89902 1012990
14711 268.90793 150503
14712 269.81137 1045692
14713 269.89597 224764
14714 271.80838 2030712
14715 272.81116 110013
14716 273.80545 1631470
14717 274.80859 166895
14718 274.87381 100593 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True"
14719 275.80237 715686
14720 276.871 132602 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
14721 277.79947 164102
14722 284.81592 98771
14723 298.87351 931421 "Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5"
14724 299.88107 133731
14725 300.87057 1541904
14726 301.87787 263187
14727 302.86764 1031353
14728 303.87512 149238
14729 304.86462 360160
14730 334.85001 697995
14731 336.84705 1377728
14732 337.85007 129525
14733 338.84396 1144466
14734 339.84714 91712
14735 340.84106 490954
14736 342.83829 143079
14737 370.82657 3843396 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True"
14738 371.8298 385107
14739 372.82352 8577957
14740 373.8269 843867
14741 374.82053 8305628
14742 375.82385 795396
14743 376.81754 4364256
14744 377.82092 463355
14745 378.81454 1386805
14746 379.81805 150836
14747 380.81183 260868
14748 407.79233 201484
14749 409.78925 270967
14750 411.78635 168106
14751
14752 NAME: Endrin aldehyde
14753 SCANNUMBER: -1
14754 RETENTIONTIME: -1
14755 RETENTIONINDEX: 2275.8
14756 PRECURSORMZ: 373.01865
14757 PRECURSORTYPE: [M]+
14758 IONMODE: Positive
14759 SPECTRUMTYPE: Centroid
14760 FORMULA: C12H8Cl6O
14761 INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N
14762 INCHI:
14763 SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O
14764 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
14765 COLLISIONENERGY: 70eV
14766 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
14767 INSTRUMENTTYPE: GC-EI-Orbitrap
14768 IONIZATION: EI+
14769 LICENSE: CC BY-NC
14770 COMMENT:
14771 Num Peaks: 279
14772 70.07766 69710
14773 71.08547 63852
14774 72.98389 64507 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
14775 74.01504 30925 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
14776 75.02291 55395 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
14777 77.03853 117129 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
14778 78.04638 22102 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
14779 79.0542 89419 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
14780 79.92557 19428
14781 81.06986 33408 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9"
14782 81.92356 16261
14783 82.94489 55727 "Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
14784 83.97608 44335
14785 84.09335 129554
14786 84.98392 130635 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
14787 85.06476 89014 "Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True"
14788 85.10112 235066
14789 86.01504 96716 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
14790 86.10446 19075
14791 86.50732 83929
14792 87.02289 90530 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
14793 87.50579 22131
14794 89.03851 39308 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
14795 90.04639 19274 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
14796 92.04943 17909
14797 94.04129 42559 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
14798 95.0491 35318 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
14799 95.08548 32048
14800 95.97615 44289
14801 96.98392 84748 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
14802 98.01507 44622
14803 98.99958 187511 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
14804 99.11678 19698
14805 100.00734 29399
14806 101.01521 285292 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
14807 102.04639 46308 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
14808 103.01218 80585
14809 103.05416 88763 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
14810 103.48776 102827
14811 104.02561 25586 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
14812 104.06198 23664 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
14813 104.48634 71061
14814 105.06983 18200 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
14815 106.94491 88680 "Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False"
14816 107.97598 52399
14817 108.94195 135309
14818 108.98389 83373 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
14819 110.01502 50462
14820 110.99954 53692 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
14821 111.02274 78742 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
14822 113.0385 86447 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
14823 114.99439 86250 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
14824 115.05415 118477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
14825 116.90588 33428 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3"
14826 116.98684 27958
14827 118.90299 50747
14828 119.97595 14458
14829 120.90014 14599
14830 120.96053 148646 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
14831 121.06468 43210 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
14832 121.47601 20805
14833 122.47456 20747
14834 122.95754 142207
14835 122.99947 75477 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
14836 124.99647 20737
14837 125.01524 54398 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
14838 126.04631 39666
14839 129.01004 76723 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
14840 130.94487 56971 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
14841 131.04907 31214 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
14842 131.08542 43619
14843 132.96053 175022 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
14844 132.98381 28335 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
14845 133.96832 29838
14846 134.95755 137974
14847 136.00732 42407
14848 136.97321 37370
14849 137.01514 49079 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
14850 137.03848 179104 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
14851 138.04626 129333
14852 139.05408 329230 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
14853 140.05745 42737
14854 140.9059 43458 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
14855 142.94478 80963 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
14856 144.94189 44305
14857 145.96831 71247
14858 146.99939 194728 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
14859 147.9653 76567
14860 148.9554 282938 "Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O"
14861 149.02313 378734
14862 150.95245 131017
14863 151.0239 29297
14864 152.94939 21278
14865 155.08519 19066
14866 156.9605 54615 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
14867 158.97606 155730 "Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2"
14868 160.00719 41004
14869 160.97316 91429
14870 162.02292 71290
14871 162.97041 21042
14872 166.92142 56641 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
14873 167.07265 15952
14874 167.929 15603
14875 168.08052 15791
14876 168.93727 115304 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
14877 169.96822 65755
14878 170.93425 104938
14879 170.99928 56213 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
14880 171.95151 91045
14881 172.00688 87885
14882 172.96629 55642 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
14883 173.015 597376 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
14884 174.02286 108547
14885 175.01204 256667
14886 177.06953 17051
14887 177.91338 17976
14888 179.9292 95574
14889 180.0805 31454
14890 180.96043 121150 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
14891 181.96816 167455
14892 182.93408 96297
14893 182.97598 272567 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
14894 183.9651 83829
14895 184.93195 250541 "Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O"
14896 184.97301 120749
14897 186.92908 130568
14898 188.92613 34939
14899 189.05437 15483
14900 190.92137 30395 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3"
14901 192.93704 142511 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3"
14902 193.94473 114838
14903 194.09636 25501
14904 194.93414 120898
14905 195.98386 234454
14906 196.93117 71745 "Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O"
14907 196.99182 35045 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
14908 197.98088 100027
14909 198.9752 19199 "Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O"
14910 199.97838 16540
14911 200.88222 26297 "Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4"
14912 202.01762 37486
14913 202.03542 16639
14914 202.898 140663 "Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4"
14915 203.92937 92787
14916 204.89516 189353
14917 205.92628 97640
14918 206.89232 108926 "Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O"
14919 206.97609 435046 "Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2"
14920 207.92337 29913
14921 207.98392 138324
14922 208.9316 23337 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
14923 208.97319 218327 "Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3"
14924 208.99174 670375 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
14925 209.98106 153862
14926 210.1275 255690
14927 210.96982 37193
14928 210.98877 323757
14929 211.13086 47197
14930 211.99184 48362
14931 212.98561 43623
14932 213.89035 115435
14933 214.89815 162379 "Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4"
14934 215.88736 172210
14935 216.89522 184836
14936 216.93707 474981 "Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3"
14937 217.88449 130188
14938 217.94017 61288
14939 218.93411 386336 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
14940 219.98372 62304
14941 220.93141 165654 "Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True"
14942 221.98091 21368
14943 222.9292 70423 "Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O"
14944 225.04266 29687
14945 226.89813 95898 "Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4"
14946 228.8951 123223 "Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5"
14947 229.94501 96456
14948 230.8921 77588 "Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O"
14949 231.942 95403
14950 233.939 33374
14951 234.84355 16907 "Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True"
14952 234.94756 33735 "Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O"
14953 236.01064 17377
14954 236.84055 36333
14955 236.98682 65605 "Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O"
14956 237.89015 22523
14957 238.83766 15051 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O"
14958 238.89819 19554
14959 239.88742 57005
14960 240.93698 91511 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
14961 241.9033 82652
14962 242.9342 116973 "Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4"
14963 242.95277 1053318 "Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3"
14964 243.94267 43290
14965 243.96166 271982
14966 244.88983 65056 "Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O"
14967 244.94983 943396 "Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4"
14968 245.95869 246944
14969 246.88713 18150
14970 246.94687 314425 "Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False"
14971 246.96527 30216
14972 247.85133 896008
14973 247.95462 49544
14974 248.86015 103692 "Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5"
14975 248.94389 39204
14976 249.84836 1445287
14977 250.85713 313049
14978 251.8454 979057
14979 252.89519 308096 "Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5"
14980 253.8425 331838
14981 253.94466 107990
14982 254.89218 154293 "Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O"
14983 254.91095 61563 "Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5"
14984 255.83946 48480
14985 255.90091 237915
14986 256.88937 29643
14987 256.94946 39760 "Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4"
14988 257.89789 225004
14989 259.89496 83915
14990 260.85916 59776 "Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5"
14991 261.89209 15854
14992 262.85632 90483 "Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6"
14993 263.90598 33824
14994 264.85306 59563 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O"
14995 264.91385 23129
14996 265.90314 34286
14997 266.91074 33347
14998 267.90006 14581
14999 268.90814 17456 "Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O"
15000 270.94775 81117 "Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O"
15001 271.95517 28767
15002 272.94479 83683 "Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O"
15003 273.95328 27517
15004 274.94168 28411
15005 276.91376 252920 "Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4"
15006 277.92239 48285
15007 278.92941 935692 "Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4"
15008 279.93222 128767
15009 280.92645 933456
15010 281.21356 22409
15011 281.92923 124634
15012 282.92358 403292 "Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O"
15013 283.9733 26824
15014 284.92062 79420
15015 286.87482 37221 "Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True"
15016 288.91382 138897 "Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4"
15017 289.92212 53679
15018 290.86862 34260 "Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O"
15019 290.91083 151464
15020 291.91879 59835
15021 292.90793 57352 "Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False"
15022 293.91565 27152
15023 304.86645 18245 "Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O"
15024 306.92426 104934 "Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
15025 308.9213 143263
15026 309.92465 15766
15027 310.91852 73613
15028 312.89038 47643 "Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True"
15029 314.90591 261816 "Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True"
15030 315.90927 32589
15031 316.90286 345290
15032 317.90613 39270
15033 318.89993 210340 "Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True"
15034 319.90341 19524
15035 320.89712 65068
15036 322.83258 26554
15037 324.82932 19946 "Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O"
15038 324.89056 32276 "Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5"
15039 326.88721 51953 "Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6"
15040 328.88467 39044 "Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True"
15041 330.88171 19628 "Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O"
15042 342.9007 668237 "Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True"
15043 343.90418 89954
15044 344.8978 1083137
15045 345.90112 141636
15046 346.89484 688884
15047 347.89832 88802
15048 348.89182 231349
15049 349.8952 30482
15050 350.88846 40168
15051
15052 NAME: Endrin
15053 SCANNUMBER: -1
15054 RETENTIONTIME: -1
15055 RETENTIONINDEX: 2205.3
15056 PRECURSORMZ: 350.88831
15057 PRECURSORTYPE: [M]+
15058 IONMODE: Positive
15059 SPECTRUMTYPE: Centroid
15060 FORMULA: C12H8Cl6O
15061 INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N
15062 INCHI:
15063 SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
15064 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15065 COLLISIONENERGY: 70eV
15066 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15067 INSTRUMENTTYPE: GC-EI-Orbitrap
15068 IONIZATION: EI+
15069 LICENSE: CC BY-NC
15070 COMMENT:
15071 Num Peaks: 247
15072 71.0852 44156
15073 72.98364 68704 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
15074 74.01476 60374 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
15075 75.02262 84647 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
15076 77.03823 325373 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
15077 79.05389 431896 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
15078 79.92526 37130
15079 80.05724 47095
15080 81.03316 1105068 "Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True"
15081 81.92322 51159
15082 82.04096 207078
15083 82.9446 104024 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True"
15084 83.97581 64244
15085 84.09302 78416
15086 84.98363 130343 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
15087 85.00694 182539 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
15088 85.06446 120464 "Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True"
15089 86.01469 140261 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
15090 86.507 97168
15091 87.02255 123074 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
15092 87.50559 33625
15093 89.03818 63949 "Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True"
15094 95.04875 83048 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
15095 95.97568 56647
15096 96.98357 136937 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
15097 98.01467 118728
15098 98.10858 95302
15099 98.99918 246253 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
15100 101.01483 247301 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl"
15101 102.04595 40427 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
15102 103.05376 68219 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
15103 103.48741 52474
15104 104.48593 43963
15105 105.03303 41909 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
15106 105.06945 47082 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
15107 106.9445 146522 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
15108 107.04867 47600 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
15109 107.97565 82870
15110 108.05648 34048 "Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False"
15111 108.94151 175278
15112 108.98354 78731 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
15113 110.01466 30656
15114 110.99911 94232 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
15115 113.01472 376508 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl"
15116 114.0459 37613
15117 115.01176 125021
15118 115.05371 127518 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
15119 116.9054 80957 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
15120 118.90247 94046
15121 119.97558 51768
15122 120.98335 106103 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
15123 121.06416 72736 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
15124 122.99899 97101 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl"
15125 125.01472 56652 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl"
15126 126.0458 56938
15127 129.00946 59148 "Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO"
15128 129.06932 77817 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
15129 129.93657 37795
15130 130.94437 83961 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
15131 131.08482 33866
15132 131.93359 45010
15133 132.01999 43179
15134 132.96002 184741 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2"
15135 132.98329 56278 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
15136 134.97565 204368 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2"
15137 136.00678 78536
15138 136.97266 80449
15139 137.03793 216722 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
15140 138.04575 115672
15141 139.00508 77676
15142 139.05357 442467 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
15143 140.0613 62527
15144 140.90533 96608 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
15145 141.00217 31165
15146 142.90236 132100
15147 144.94142 62475
15148 145.9677 73321
15149 146.97556 489055 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2"
15150 146.9988 107130 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl"
15151 147.96486 120061
15152 148.9726 346586
15153 149.02257 522794
15154 150.02594 29881
15155 150.95183 113865
15156 151.01164 73234
15157 156.95976 75272 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2"
15158 158.97546 153033 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2"
15159 160.00671 65783
15160 160.9725 86812
15161 162.02225 114471
15162 162.97028 51586 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
15163 164.90523 28957 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
15164 166.92078 159265 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3"
15165 168.91783 153779
15166 169.96759 134455
15167 170.93372 92311
15168 170.99872 49555 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
15169 171.96462 118590
15170 172.96584 51936
15171 173.01436 545985 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
15172 174.02234 93220
15173 174.97026 110701 "Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O"
15174 175.01137 380280 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2"
15175 176.96745 101927 "Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O"
15176 177.02713 33218
15177 179.92857 96946
15178 180.93637 251725 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3"
15179 181.92564 158623
15180 182.97534 471387 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2"
15181 183.96426 75621
15182 184.97237 241174 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3"
15183 190.92065 311253 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3"
15184 192.91774 562180 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4"
15185 192.9363 263332 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3"
15186 193.96751 98768
15187 194.93336 359537 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4"
15188 195.94139 66022
15189 195.98315 239435
15190 196.93053 110977 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O"
15191 196.9911 33700 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2"
15192 197.98015 105494
15193 200.88165 95577
15194 202.01695 41671
15195 202.87872 137898
15196 203.92841 160184
15197 204.87592 152713 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O"
15198 204.93649 94281 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3"
15199 205.92558 187951
15200 206.91551 32197 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O"
15201 206.93344 159958
15202 206.97527 454937 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2"
15203 207.03131 76030
15204 207.92264 74267
15205 207.98317 222970
15206 208.93094 140357 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O"
15207 208.9723 322319 "Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3"
15208 208.99092 904294 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2"
15209 209.98024 210769
15210 210.92821 93068 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O"
15211 210.98796 413686
15212 211.99588 43067
15213 212.9852 45077
15214 213.88945 222278
15215 214.89737 100325 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4"
15216 215.88657 280436
15217 216.93626 437911 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3"
15218 217.88359 196204
15219 217.93956 43177
15220 218.93329 407366 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4"
15221 219.88065 32038
15222 219.93634 53942
15223 220.9304 160000 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O"
15224 224.88158 45372 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4"
15225 225.88969 87105
15226 226.89731 209613 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4"
15227 227.88649 110456
15228 228.89441 229052
15229 229.88367 56554
15230 229.94398 137103
15231 230.8916 105360 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O"
15232 231.94101 132525
15233 233.93825 34078
15234 234.84261 225561 "Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True"
15235 234.97041 33574 "Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O"
15236 235.978 210533
15237 236.83964 359770
15238 236.9861 102825 "Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O"
15239 237.84286 36087
15240 237.9749 136391
15241 238.83668 242751 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O"
15242 238.89722 84839 "Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True"
15243 238.98323 54561
15244 239.88644 64740
15245 240.83365 80023
15246 240.89414 142373 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5"
15247 241.88362 67872
15248 241.90251 45786
15249 242.89162 132763 "Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O"
15250 242.95183 1522071 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3"
15251 243.96028 435014
15252 244.88899 30404
15253 244.94887 1452671
15254 245.95744 406255
15255 246.94592 536318
15256 246.96526 103157
15257 247.85033 185761
15258 247.95459 119682
15259 248.85867 91519 "Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True"
15260 248.94299 76580
15261 249.84732 316553
15262 250.89714 322065 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
15263 251.8445 229349
15264 252.89421 341222
15265 253.84158 49524
15266 253.94394 35721
15267 254.89133 203174 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
15268 254.9101 69714
15269 255.94125 43008
15270 256.88876 66619 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O"
15271 260.85818 1681579 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True"
15272 261.86142 106344
15273 262.85519 2774326 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6"
15274 263.85837 209532
15275 264.85226 1781099 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O"
15276 264.91272 34343 "Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True"
15277 265.85541 175811
15278 266.84924 558632
15279 266.90997 45055 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5"
15280 267.85257 58086
15281 268.84662 86841
15282 270.94666 234867 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O"
15283 271.95532 67725
15284 272.94373 240239 "Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O"
15285 273.95279 76133
15286 274.87412 64168 "Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5"
15287 274.9407 91493
15288 275.86301 36019
15289 276.87097 98692 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6"
15290 276.9126 260898 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4"
15291 277.92047 51500
15292 278.86786 63616 "Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O"
15293 278.90988 279928 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5"
15294 278.92828 1091216 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4"
15295 279.93066 114150
15296 280.90704 127742 "Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O"
15297 280.92538 1136761
15298 281.92822 78526
15299 282.92242 542975
15300 283.92624 37790
15301 284.91962 119216
15302 288.91266 54065 "Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4"
15303 290.91 43431
15304 291.91748 34447
15305 306.92306 133180 "Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True"
15306 308.92001 195815
15307 310.91742 104240
15308 312.88895 60486
15309 314.90472 350922
15310 315.93558 35849
15311 316.90161 484119
15312 317.93268 29112
15313 318.89877 292555 "Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O"
15314 320.896 92330
15315 342.89932 191609
15316 344.89645 305969
15317 346.89331 198975
15318 348.89053 60985
15319
15320 NAME: 4,4'-Dichlorodiphenyldichloroethylene
15321 SCANNUMBER: -1
15322 RETENTIONTIME: -1
15323 RETENTIONINDEX: 2171.7
15324 PRECURSORMZ: 318.93619
15325 PRECURSORTYPE: [M]+
15326 IONMODE: Positive
15327 SPECTRUMTYPE: Centroid
15328 FORMULA: C14H8Cl4
15329 INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N
15330 INCHI:
15331 SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
15332 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15333 COLLISIONENERGY: 70eV
15334 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15335 INSTRUMENTTYPE: GC-EI-Orbitrap
15336 IONIZATION: EI+
15337 LICENSE: CC BY-NC
15338 COMMENT:
15339 Num Peaks: 67
15340 70.0774 155183
15341 71.0852 103739
15342 74.01478 124351 "Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
15343 75.02262 167447 "Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
15344 84.09302 210845
15345 85.1008 366760
15346 87.02254 593616 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
15347 87.52422 75802
15348 88.03036 293922 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
15349 92.00304 82254
15350 98.01471 150577
15351 98.10858 179652
15352 99.02249 203350 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
15353 105.01083 854421
15354 105.51256 141673
15355 106.00932 279741
15356 109.99128 146876
15357 110.98983 105478
15358 121.9912 364487
15359 122.49508 145299
15360 122.9897 501122
15361 122.999 295113 "Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
15362 123.4936 115675
15363 123.99761 175720
15364 125.03805 86432 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
15365 126.9717 69710
15366 137.03792 73364 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
15367 139.97943 238095
15368 140.97795 215446
15369 141.97646 85041
15370 149.02255 142683
15371 150.04562 215113
15372 160.00667 74849
15373 163.05324 104871 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
15374 169.96754 137050
15375 171.96463 99955
15376 174.04552 414589
15377 175.05333 354240 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
15378 176.06113 1549867 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
15379 177.06456 229644
15380 210.02205 749434
15381 211.02994 238680 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
15382 212.01906 294488
15383 213.02696 70900
15384 232.99092 204499 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
15385 234.98775 99469
15386 243.98271 71308
15387 244.99086 124693 "Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
15388 245.9986 6905354
15389 247.00192 1136909
15390 247.99559 4411794
15391 248.99889 683810
15392 249.99263 738276
15393 250.99591 112091
15394 279.95947 364614
15395 280.96762 545159 "Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
15396 281.95651 423240
15397 282.96472 510401
15398 283.95361 175396
15399 284.96176 140919
15400 315.93582 2516906
15401 316.93927 378792
15402 317.9328 3247069
15403 318.93619 500275
15404 319.92984 1518139
15405 320.93307 221463
15406 321.92688 356383
15407
15408 NAME: Methoxychlor
15409 SCANNUMBER: -1
15410 RETENTIONTIME: -1
15411 RETENTIONINDEX: 2475.7
15412 PRECURSORMZ: 312.0289
15413 PRECURSORTYPE: [M]+
15414 IONMODE: Positive
15415 SPECTRUMTYPE: Centroid
15416 FORMULA: C16H15Cl3O2
15417 INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N
15418 INCHI:
15419 SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl
15420 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15421 COLLISIONENERGY: 70eV
15422 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15423 INSTRUMENTTYPE: GC-EI-Orbitrap
15424 IONIZATION: EI+
15425 LICENSE: CC BY-NC
15426 COMMENT:
15427 Num Peaks: 41
15428 84.09302 143884 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
15429 85.10079 182252 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
15430 89.03818 124691 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
15431 113.55257 241982
15432 115.0537 262049 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
15433 132.05632 82288 "Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O"
15434 139.05351 121994 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
15435 141.0692 281902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
15436 151.05345 97496 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
15437 152.06126 507600
15438 153.06911 373220 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
15439 165.06905 282003 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
15440 169.0639 414728 "Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O"
15441 180.05606 89121
15442 181.06383 288896 "Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O"
15443 182.07176 104284 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
15444 183.07947 100629 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
15445 184.08731 255718
15446 195.07942 381974
15447 196.08725 443373
15448 197.05873 241474 "Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2"
15449 209.01056 93357 "Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2"
15450 209.05879 88237 "Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2"
15451 211.07436 118082 "Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
15452 212.08218 617200 "Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
15453 213.08527 93160
15454 223.0743 223612 "Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2"
15455 224.08241 172225 "Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2"
15456 225.04186 138854 "Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2"
15457 227.10552 8196691
15458 228.10883 1319270
15459 229.11247 100503
15460 238.09766 325510
15461 239.10605 218038 "Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2"
15462 240.1142 128209
15463 259.05084 105538 "Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2"
15464 273.06659 88608 "Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True"
15465 274.0744 453106
15466 275.07715 106237
15467 276.07126 151557
15468 308.0351 117140
15469
15470 NAME: 4,4'-Dichlorodiphenyldichloroethane
15471 SCANNUMBER: -1
15472 RETENTIONTIME: -1
15473 RETENTIONINDEX: 2264.4
15474 PRECURSORMZ: 319.92914
15475 PRECURSORTYPE: [M]+
15476 IONMODE: Positive
15477 SPECTRUMTYPE: Centroid
15478 FORMULA: C14H10Cl4
15479 INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N
15480 INCHI:
15481 SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl
15482 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15483 COLLISIONENERGY: 70eV
15484 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15485 INSTRUMENTTYPE: GC-EI-Orbitrap
15486 IONIZATION: EI+
15487 LICENSE: CC BY-NC
15488 COMMENT:
15489 Num Peaks: 60
15490 70.0774 151389 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
15491 71.0852 129111 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
15492 74.01475 68182 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
15493 75.02264 182423 "Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
15494 77.03825 64244 "Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
15495 81.5265 166685
15496 84.09302 190393
15497 85.1008 446252
15498 86.10413 67800
15499 87.02257 146372 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
15500 88.03038 403611 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
15501 89.03819 56414 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
15502 95.08514 53346 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
15503 96.03342 186005
15504 98.10858 112486
15505 99.02248 94026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
15506 99.11639 128040
15507 99.51475 92305
15508 102.04595 106287 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
15509 105.01081 56373
15510 122.99899 67438 "Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
15511 129.06924 70217 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
15512 133.01288 111729
15513 136.00679 156501
15514 137.0146 124047 "Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl"
15515 138.0038 78206
15516 139.05359 89350 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
15517 149.0226 73457
15518 150.04558 102389
15519 151.05347 66617 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
15520 163.05339 324842 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
15521 164.0612 334224
15522 165.06903 2093894 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
15523 166.0724 298921
15524 174.04549 69127
15525 175.05331 65993 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
15526 176.06111 530616 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
15527 177.06892 203756 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
15528 178.07678 301863 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10"
15529 179.08009 57635
15530 199.02988 760084
15531 200.03772 592682
15532 201.02693 324644 "Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2"
15533 202.0348 196313
15534 212.03769 790094
15535 213.04096 144431
15536 214.03473 220219
15537 232.99081 53460 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
15538 235.00647 5249044 "Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
15539 236.00978 741282
15540 237.00345 3400773
15541 238.00678 450368
15542 239.00049 580053
15543 240.00397 75159
15544 245.99864 115654
15545 247.00679 128937 "Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True"
15546 247.99574 149639
15547 249.00384 96025
15548 281.97519 258360
15549 283.9722 246609
15550
15551 NAME: 4,4'-Dichlorodiphenyltrichloroethane
15552 SCANNUMBER: -1
15553 RETENTIONTIME: -1
15554 RETENTIONINDEX: 2348.1
15555 PRECURSORMZ: 321.927
15556 PRECURSORTYPE: [M]+
15557 IONMODE: Positive
15558 SPECTRUMTYPE: Centroid
15559 FORMULA: C14H9Cl5
15560 INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N
15561 INCHI:
15562 SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
15563 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15564 COLLISIONENERGY: 70eV
15565 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15566 INSTRUMENTTYPE: GC-EI-Orbitrap
15567 IONIZATION: EI+
15568 LICENSE: CC BY-NC
15569 COMMENT:
15570 Num Peaks: 68
15571 70.0774 182479
15572 71.0852 132671
15573 74.01475 112989 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
15574 75.02261 249224 "Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
15575 81.5265 211116
15576 84.09302 213187
15577 85.10079 350260
15578 87.02257 323830 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
15579 88.03037 540792 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
15580 93.0109 90285
15581 96.03341 257532
15582 98.01468 97101
15583 99.02249 206797 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
15584 99.51475 104288
15585 105.01083 313854
15586 106.00937 201332
15587 106.01862 86757
15588 111.02238 86741 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
15589 122.99902 285655 "Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
15590 123.99752 121356
15591 136.00679 346716
15592 137.03801 122636 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
15593 138.00385 155373
15594 149.0226 113058
15595 150.04568 172668
15596 151.05348 83713 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
15597 163.05336 532502 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7"
15598 164.06113 494066
15599 165.06903 3201406 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
15600 166.0724 466219
15601 169.96754 97882
15602 170.97536 100060 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2"
15603 172.97228 105234 "Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3"
15604 174.04552 182006
15605 175.05319 165950 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7"
15606 176.06111 992239 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8"
15607 177.06905 259892 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9"
15608 178.07666 128711
15609 199.02988 1171017
15610 200.03772 933564
15611 201.02692 489479
15612 202.03476 307637
15613 210.02211 207521
15614 211.02995 86870 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl"
15615 212.03767 1230874
15616 213.04086 190921
15617 214.03471 386574
15618 232.99083 85850 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2"
15619 235.00645 8248009 "Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
15620 236.00978 1156442
15621 237.00345 5374692
15622 238.00676 755042
15623 239.00047 904912
15624 240.004 128646
15625 245.9986 1363760
15626 247.0018 283697
15627 247.9956 913012
15628 249.00378 187348
15629 249.99268 156837
15630 280.9675 176132 "Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
15631 281.97528 376584
15632 282.96439 220321
15633 283.97238 316434
15634 284.96204 90331
15635 285.96973 96242
15636 315.93585 257069
15637 317.93283 336227
15638 319.92996 159697
15639
15640 NAME: Tris(4-tert-butylphenyl) phosphate
15641 SCANNUMBER: -1
15642 RETENTIONTIME: -1
15643 RETENTIONINDEX: 3270.927
15644 PRECURSORMZ: 494.25787
15645 PRECURSORTYPE: [M]+
15646 IONMODE: Positive
15647 SPECTRUMTYPE: Centroid
15648 FORMULA: C30H39O4P
15649 INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N
15650 INCHI:
15651 SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C
15652 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15653 COLLISIONENERGY: 70eV
15654 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15655 INSTRUMENTTYPE: GC-EI-Orbitrap
15656 IONIZATION: EI+
15657 LICENSE: CC BY-NC
15658 COMMENT:
15659 Num Peaks: 36
15660 77.03858 1168030 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
15661 91.05426 4305622 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
15662 103.05425 961852 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
15663 105.06992 1375163 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
15664 107.04916 3177476 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
15665 115.05423 4499365 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
15666 116.06202 1293889 "Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
15667 117.06986 1626805 "Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
15668 121.10117 980518 "Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
15669 121.69753 1240532
15670 135.08041 2481456 "Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
15671 153.00992 1526436 "Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P"
15672 169.00479 950106 "Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P"
15673 178.07759 1639251 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
15674 179.02554 953625 "Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
15675 181.04117 1788671 "Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
15676 183.05043 2025380
15677 197.06607 2711555
15678 204.07393 1848583
15679 211.11163 1055548 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
15680 215.02559 1054205 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
15681 218.08957 1289991
15682 232.10521 8888271
15683 232.6069 2683820
15684 339.07782 1064418 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
15685 367.10916 11536858 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
15686 368.11252 2654296
15687 407.14062 3774163 "Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P"
15688 408.14423 1050314
15689 423.17215 5022270 "Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True"
15690 424.17554 1349647
15691 479.23438 87523200 "Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True"
15692 480.2377 28076012
15693 481.24066 4730916
15694 494.25787 11570139 "Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False"
15695 495.26129 3773766
15696
15697 NAME: Tri-n-butyl-phosphate
15698 SCANNUMBER: -1
15699 RETENTIONTIME: -1
15700 RETENTIONINDEX: 1628.1
15701 PRECURSORMZ: 212.11266
15702 PRECURSORTYPE: [M]+
15703 IONMODE: Positive
15704 SPECTRUMTYPE: Centroid
15705 FORMULA: C12H27O4P
15706 INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N
15707 INCHI:
15708 SMILES: CCCCOP(=O)(OCCCC)OCCCC
15709 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15710 COLLISIONENERGY: 70eV
15711 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15712 INSTRUMENTTYPE: GC-EI-Orbitrap
15713 IONIZATION: EI+
15714 LICENSE: CC BY-NC
15715 COMMENT:
15716 Num Peaks: 10
15717 80.97363 807819 "Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
15718 81.98147 910267
15719 98.98419 68846616 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
15720 110.9842 1149639 "Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P"
15721 112.99982 1453962 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
15722 124.99983 4417554 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
15723 127.01547 1074788 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
15724 137.03622 2686649 "Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True"
15725 155.04668 4314190 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True"
15726 211.10933 1505282 "Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True"
15727
15728 NAME: Tris(1,3-dichloro-2-propyl)phosphate
15729 SCANNUMBER: -1
15730 RETENTIONTIME: -1
15731 RETENTIONINDEX: 2338.5
15732 PRECURSORMZ: 396.90875
15733 PRECURSORTYPE: [M]+
15734 IONMODE: Positive
15735 SPECTRUMTYPE: Centroid
15736 FORMULA: C9H15Cl6O4P
15737 INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N
15738 INCHI:
15739 SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl
15740 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15741 COLLISIONENERGY: 70eV
15742 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15743 INSTRUMENTTYPE: GC-EI-Orbitrap
15744 IONIZATION: EI+
15745 LICENSE: CC BY-NC
15746 COMMENT:
15747 Num Peaks: 52
15748 74.99965 6319492 "Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True"
15749 76.00298 266814
15750 76.99667 2874813
15751 78.99454 285915 "Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True"
15752 80.97364 925590 "Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
15753 81.06992 193301 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
15754 82.9449 503876 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
15755 84.94202 248063
15756 98.9842 16620463 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
15757 100.98846 210744
15758 110.97624 283831 "Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True"
15759 116.9503 914313 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
15760 118.94738 355035 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
15761 122.98415 779259 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
15762 134.98419 282861 "Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P"
15763 136.99983 1463100 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
15764 140.99475 454191 "Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4"
15765 154.96587 3798854 "Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True"
15766 156.96295 1237961 "Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2"
15767 158.96078 3250422 "Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P"
15768 160.95784 1065140 "Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O"
15769 172.97647 508938 "Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P"
15770 174.97357 183462 "Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O"
15771 190.94252 10967628 "Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True"
15772 191.94583 329078
15773 192.93956 7090506 "Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3"
15774 193.94292 210495
15775 194.93662 1143432
15776 208.95316 4753342 "Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True"
15777 210.95018 3065885 "Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O"
15778 212.94724 509498
15779 246.9688 261515 "Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P"
15780 248.96585 186840 "Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P"
15781 268.92993 3830139 "Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True"
15782 269.93341 183181
15783 270.92697 3698660 "Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O"
15784 271.93036 211668
15785 272.92404 1211688 "Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4"
15786 300.91162 231363 "Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True"
15787 302.90863 295260 "Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP"
15788 318.92209 1010514 "Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True"
15789 320.9191 1305208 "Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P"
15790 322.91614 666370
15791 358.93481 172166
15792 378.89883 3685283 "Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True"
15793 379.90225 293395
15794 380.89584 5874010
15795 381.89929 523402
15796 382.89285 3766356 "Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4"
15797 383.89627 335770
15798 384.88989 1170477
15799 386.8865 186789
15800
15801 NAME: Tri-o-cresyl phosphate
15802 SCANNUMBER: -1
15803 RETENTIONTIME: -1
15804 RETENTIONINDEX: 2611.2
15805 PRECURSORMZ: 368.11697
15806 PRECURSORTYPE: [M]+
15807 IONMODE: Positive
15808 SPECTRUMTYPE: Centroid
15809 FORMULA: C21H21O4P
15810 INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N
15811 INCHI:
15812 SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
15813 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15814 COLLISIONENERGY: 70eV
15815 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15816 INSTRUMENTTYPE: GC-EI-Orbitrap
15817 IONIZATION: EI+
15818 LICENSE: CC BY-NC
15819 COMMENT:
15820 Num Peaks: 62
15821 77.0386 3494679 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
15822 78.04644 1535856 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
15823 79.05425 1748019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
15824 80.06206 328894 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
15825 89.0386 5859728 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
15826 90.04646 3338974 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
15827 91.05425 9077754 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
15828 92.05761 770115
15829 104.06208 1014535 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
15830 105.03354 984189 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
15831 107.04916 5251498 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
15832 108.05698 1722634 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False"
15833 109.10123 313558 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
15834 115.05421 288596 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
15835 121.06477 431035 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
15836 136.00728 484156
15837 141.06982 293847 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
15838 152.00211 410917
15839 152.06197 904897
15840 153.00996 426305 "Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True"
15841 153.06976 677892 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
15842 154.07759 387554
15843 164.06201 428268
15844 165.06981 28852984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
15845 166.0731 5465256
15846 167.07645 538572
15847 167.08539 809008 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
15848 169.00481 965287 "Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True"
15849 169.10109 314145 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
15850 170.01262 1193316
15851 171.02045 319652 "Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True"
15852 176.06198 418268 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
15853 177.06976 554028 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
15854 178.07764 9948807 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
15855 179.08536 14770896 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
15856 180.09316 11547756
15857 181.10094 14969989 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
15858 182.10437 2780407
15859 183.0802 487897 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
15860 184.99971 576992 "Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True"
15861 187.01535 636511 "Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True"
15862 189.03099 5425252 "Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True"
15863 190.03432 360507
15864 195.08031 1563842 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
15865 196.08815 409962
15866 197.09598 2090891 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
15867 198.09938 321514
15868 243.05695 333569 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
15869 255.117 375398 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
15870 259.05194 831835 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
15871 261.06754 3042662 "Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True"
15872 262.07083 450594
15873 263.04681 441532 "Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True"
15874 275.04688 1005385 "Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P"
15875 277.06238 13086023 "Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True"
15876 278.06574 1981079
15877 353.09357 1792826 "Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True"
15878 354.09705 381944
15879 367.10919 1564188 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
15880 368.11697 15393759 "Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False"
15881 369.12039 3486078
15882 370.12308 466094
15883
15884 NAME: Tri-m-cresyl phosphate
15885 SCANNUMBER: -1
15886 RETENTIONTIME: -1
15887 RETENTIONINDEX: 2686.6
15888 PRECURSORMZ: 368.1161
15889 PRECURSORTYPE: [M]+
15890 IONMODE: Positive
15891 SPECTRUMTYPE: Centroid
15892 FORMULA: C21H21O4P
15893 INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N
15894 INCHI:
15895 SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
15896 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15897 COLLISIONENERGY: 70eV
15898 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15899 INSTRUMENTTYPE: GC-EI-Orbitrap
15900 IONIZATION: EI+
15901 LICENSE: CC BY-NC
15902 COMMENT:
15903 Num Peaks: 50
15904 77.03859 2783231 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
15905 78.04645 1165778 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
15906 79.05425 1432969 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
15907 89.0386 3256082 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
15908 90.04646 2508498 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
15909 91.05426 6381658 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
15910 92.05762 578392
15911 105.06993 499457 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
15912 107.04917 1988785 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
15913 108.05698 1726781 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
15914 152.06198 835536
15915 153.00995 865611 "Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
15916 153.06981 914124 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
15917 154.07758 529340
15918 155.08543 600169 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
15919 165.06981 12478272 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
15920 166.07317 2421268
15921 167.08543 506740 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
15922 178.07762 3525912 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
15923 179.08534 3975984 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
15924 180.0932 2449290
15925 181.06467 2313755 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
15926 182.0725 2277444 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
15927 183.08032 2480166 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
15928 195.08034 2291041 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
15929 196.08818 2531531
15930 197.09598 2784015 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
15931 198.10382 2481409
15932 239.0855 659276 "Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11"
15933 240.09375 570012
15934 242.04922 912943
15935 243.05696 6872702 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
15936 244.06024 1045748
15937 245.03615 451218 "Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
15938 254.10941 603830
15939 255.11702 1555755 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
15940 256.12491 449362
15941 259.05191 1073709 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
15942 260.05981 3042942
15943 261.06769 6149880 "Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
15944 262.07095 971911
15945 269.1326 607443 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
15946 270.14117 480006
15947 277.06247 2045323 "Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
15948 349.09869 464303 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
15949 353.09351 1297450 "Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True"
15950 367.10922 33673500 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
15951 368.11612 43129092 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
15952 369.1203 8546677
15953 370.12341 1102735
15954
15955 NAME: Tri-p-cresyl-phosphate
15956 SCANNUMBER: -1
15957 RETENTIONTIME: -1
15958 RETENTIONINDEX: 2784
15959 PRECURSORMZ: 368.1161
15960 PRECURSORTYPE: [M]+
15961 IONMODE: Positive
15962 SPECTRUMTYPE: Centroid
15963 FORMULA: C21H21O4P
15964 INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N
15965 INCHI:
15966 SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
15967 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
15968 COLLISIONENERGY: 70eV
15969 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
15970 INSTRUMENTTYPE: GC-EI-Orbitrap
15971 IONIZATION: EI+
15972 LICENSE: CC BY-NC
15973 COMMENT:
15974 Num Peaks: 51
15975 77.0386 4740964 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
15976 78.04645 1433482 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
15977 79.05426 3240402 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
15978 80.06208 553811 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
15979 89.03861 2214847 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
15980 90.04647 2739229 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
15981 91.05427 5394835 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
15982 92.05762 433858
15983 105.06995 498872 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
15984 107.04917 5816404 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
15985 108.05698 3868492 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False"
15986 109.10123 490203 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
15987 152.062 451952
15988 153.00993 1065027 "Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True"
15989 153.06982 663407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
15990 154.01773 549450
15991 154.07762 435651
15992 155.08545 647147 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
15993 165.06984 8800424 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
15994 166.07321 1589152
15995 178.07765 1118062 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
15996 179.08542 2416409 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
15997 180.09328 1180659
15998 181.10106 3016458 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
15999 182.07251 3178341 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
16000 183.08034 2899404 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
16001 195.08035 1959158 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
16002 196.0882 2056757
16003 197.09602 2925162 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
16004 198.10384 3994281
16005 199.10712 577494
16006 242.04915 867482
16007 243.05698 5912826 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P"
16008 244.06026 855933
16009 245.03621 478028 "Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True"
16010 255.11694 1256459 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15"
16011 256.12567 523328
16012 259.05197 1047278 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P"
16013 260.05981 4124730
16014 261.06781 5900609 "Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True"
16015 262.07105 944784
16016 269.13251 450989 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17"
16017 270.14072 791455
16018 271.1492 551028
16019 272.11993 453413
16020 277.0625 2041121 "Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True"
16021 349.09872 625407 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P"
16022 367.10925 36281296 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P"
16023 368.11612 42759864 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False"
16024 369.12039 8337442
16025 370.12335 1082493
16026
16027 NAME: Isodecyl diphenyl phosphate
16028 SCANNUMBER: -1
16029 RETENTIONTIME: -1
16030 RETENTIONINDEX: 2427
16031 PRECURSORMZ: 363.1669
16032 PRECURSORTYPE: [M]+
16033 IONMODE: Positive
16034 SPECTRUMTYPE: Centroid
16035 FORMULA: C22H31O4P
16036 INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N
16037 INCHI:
16038 SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
16039 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16040 COLLISIONENERGY: 70eV
16041 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16042 INSTRUMENTTYPE: GC-EI-Orbitrap
16043 IONIZATION: EI+
16044 LICENSE: CC BY-NC
16045 COMMENT:
16046 Num Peaks: 19
16047 77.03855 2499103 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
16048 94.04136 10194865 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
16049 95.04916 1519441 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
16050 141.06985 1669637 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
16051 152.06198 2144261
16052 153.06978 1638001 "Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True"
16053 165.06982 918527 "Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True"
16054 168.0569 1776372
16055 169.06468 3998676 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
16056 170.07246 6838194
16057 171.07593 909988
16058 215.0256 1690499 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
16059 232.02838 3407948
16060 233.03654 1667788 "Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
16061 249.03124 18594042 "Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
16062 250.03941 10756126
16063 251.04658 85042600 "Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True"
16064 252.04996 11093318
16065 253.05235 935388
16066
16067 NAME: Tris(isopropylphenyl)phosphate
16068 SCANNUMBER: -1
16069 RETENTIONTIME: -1
16070 RETENTIONINDEX: 2815.1
16071 PRECURSORMZ: 452.21115
16072 PRECURSORTYPE: [M]+
16073 IONMODE: Positive
16074 SPECTRUMTYPE: Centroid
16075 FORMULA: C27H33O4P
16076 INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N
16077 INCHI:
16078 SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C
16079 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16080 COLLISIONENERGY: 70eV
16081 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16082 INSTRUMENTTYPE: GC-EI-Orbitrap
16083 IONIZATION: EI+
16084 LICENSE: CC BY-NC
16085 COMMENT:
16086 Num Peaks: 81
16087 77.0386 3450746 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
16088 78.04645 3080660 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
16089 79.05427 957533 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
16090 89.03864 417755 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
16091 91.05428 13224606 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
16092 92.05763 1151291
16093 95.08559 650615 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
16094 102.04647 914870 "Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
16095 103.05427 5533993 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
16096 104.0621 1039336 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
16097 105.06994 858845 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
16098 107.04919 1420680 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
16099 115.05427 6471874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16100 116.0621 1188805 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
16101 117.06991 24202614 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
16102 118.07766 27168344
16103 119.08108 3232646
16104 121.0648 1194070 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
16105 128.06206 291751 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
16106 135.08046 346378 "Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
16107 137.01512 396162 "Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP"
16108 149.01508 867349 "Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP"
16109 152.06198 282289
16110 163.03067 282956 "Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True"
16111 165.01 1607036 "Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True"
16112 165.06985 663285 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
16113 167.02554 277988 "Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True"
16114 175.01543 2959395 "Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P"
16115 176.01883 340529
16116 178.07764 1661417 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
16117 179.02557 762467 "Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True"
16118 179.08546 676161 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
16119 181.04118 434942 "Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True"
16120 183.02048 689989 "Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True"
16121 187.01541 717807 "Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P"
16122 189.06978 305275 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
16123 191.0855 279793 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
16124 197.03613 602466 "Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True"
16125 201.03108 639268 "Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P"
16126 202.07764 328281
16127 203.08556 349631 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
16128 207.03235 322437 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
16129 215.04675 1218875 "Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True"
16130 216.05486 482123
16131 217.06256 360863 "Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True"
16132 221.13248 501144 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
16133 233.03615 305493 "Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
16134 251.04678 21932574 "Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P"
16135 252.05012 2855676
16136 253.01677 382926 "Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P"
16137 253.05264 293467
16138 259.05179 304053 "Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True"
16139 263.04688 928093 "Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P"
16140 273.0676 383674 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
16141 275.08325 425891 "Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True"
16142 277.06247 1949658 "Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P"
16143 278.06586 291326
16144 291.07816 4267927 "Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True"
16145 292.08115 657837
16146 293.09375 13063202 "Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True"
16147 294.09714 2060924
16148 319.10928 823723 "Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True"
16149 333.12509 641309 "Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True"
16150 334.13287 2535410
16151 335.14069 6414896 "Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True"
16152 336.14407 1273701
16153 339.07779 463263 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P"
16154 353.09363 1960799 "Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P"
16155 354.09692 441284
16156 367.10922 3550423 "Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True"
16157 368.11255 636351
16158 395.14075 1419052 "Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
16159 396.1441 370318
16160 409.15643 4558995 "Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True"
16161 410.15988 1294382
16162 437.18768 897576 "Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True"
16163 438.19113 272693
16164 451.20325 285116 "Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P"
16165 452.21115 17129024 "Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False"
16166 453.21454 5109428
16167 454.21759 749084
16168
16169 NAME: Tris(3,5-xylenyl)phosphate
16170 SCANNUMBER: -1
16171 RETENTIONTIME: -1
16172 RETENTIONINDEX: 2906.4
16173 PRECURSORMZ: 410.164
16174 PRECURSORTYPE: [M]+
16175 IONMODE: Positive
16176 SPECTRUMTYPE: Centroid
16177 FORMULA: C24H27O4P
16178 INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N
16179 INCHI:
16180 SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C
16181 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16182 COLLISIONENERGY: 70eV
16183 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16184 INSTRUMENTTYPE: GC-EI-Orbitrap
16185 IONIZATION: EI+
16186 LICENSE: CC BY-NC
16187 COMMENT:
16188 Num Peaks: 52
16189 77.0386 4767104 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
16190 78.04645 2568310 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
16191 79.05426 3256791 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
16192 91.05428 5317520 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
16193 92.0621 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
16194 93.06996 551958 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
16195 103.05427 4462563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
16196 104.06208 1767901 "Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
16197 105.06994 2332089 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
16198 107.04919 1721737 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
16199 121.06481 1812476 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
16200 122.07261 1513956 "Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False"
16201 165.06982 1050929 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
16202 167.0256 1025545 "Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True"
16203 167.08545 466909 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
16204 178.07762 4947106 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
16205 179.08548 2131486 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
16206 183.02051 550958 "Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True"
16207 183.11676 479029 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
16208 191.08546 1872235 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
16209 192.09326 4091350
16210 193.10109 16903662 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
16211 194.10445 3243760
16212 195.08035 1432632 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
16213 206.10902 949441
16214 207.03235 554753 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P"
16215 207.11684 3239182 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
16216 208.1247 4550594
16217 209.09604 2825554 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
16218 210.10399 1760278
16219 211.1118 1299782 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
16220 223.11172 892637 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
16221 224.11977 1152905
16222 225.12766 971540 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
16223 267.1171 557869 "Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15"
16224 271.08835 3242814 "Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True"
16225 272.09174 534126
16226 273.0676 727041 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True"
16227 281.13251 551412 "Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17"
16228 282.14066 1251346
16229 288.09149 572558
16230 289.09894 2937250 "Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True"
16231 290.10226 611579
16232 297.16385 977692 "Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21"
16233 304.08597 957418
16234 305.09378 2339600 "Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True"
16235 395.14069 9341434 "Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True"
16236 396.1441 2312125
16237 409.15646 5970610 "Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P"
16238 410.16403 45385564 "Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False"
16239 411.16754 11644697
16240 412.17053 1734557
16241
16242 NAME: Tris(2-butoxyethyl) phosphate
16243 SCANNUMBER: -1
16244 RETENTIONTIME: -1
16245 RETENTIONINDEX: 2407
16246 PRECURSORMZ: 356.19128
16247 PRECURSORTYPE: [M]+
16248 IONMODE: Positive
16249 SPECTRUMTYPE: Centroid
16250 FORMULA: C18H39O7P
16251 INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N
16252 INCHI:
16253 SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
16254 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16255 COLLISIONENERGY: 70eV
16256 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16257 INSTRUMENTTYPE: GC-EI-Orbitrap
16258 IONIZATION: EI+
16259 LICENSE: CC BY-NC
16260 COMMENT:
16261 Num Peaks: 39
16262 80.97365 319202 "Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
16263 81.98147 378463
16264 83.08555 826401 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
16265 85.06482 7286647 "Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
16266 86.06816 398544
16267 98.9842 5948651 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
16268 100.08831 189091
16269 101.09615 1468209 "Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True"
16270 107.9971 243091
16271 111.99204 182463
16272 112.99983 1317284 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
16273 122.98419 286767 "Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True"
16274 124.99984 10607942 "Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True"
16275 126.00324 295113
16276 127.01546 2276123 "Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True"
16277 139.01549 819112 "Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True"
16278 140.99474 476887 "Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P"
16279 143.01039 873638 "Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P"
16280 153.03105 2956548 "Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True"
16281 154.03886 675470
16282 155.0103 2033937 "Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P"
16283 155.04668 548752 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True"
16284 167.03384 128117 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
16285 171.04161 404225 "Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True"
16286 181.0623 225729 "Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True"
16287 182.07018 113260 "Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False"
16288 197.05724 126881 "Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True"
16289 199.07289 3893596 "Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True"
16290 200.07626 232149
16291 213.08852 212882 "Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True"
16292 225.08861 702368 "Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True"
16293 227.10425 1205225 "Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True"
16294 243.09918 291530 "Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True"
16295 253.11993 475220 "Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True"
16296 255.0992 645179 "Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True"
16297 271.13055 207345 "Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True"
16298 299.16174 2118370 "Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True"
16299 300.16507 274983
16300 355.18796 132619 "Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True"
16301
16302 NAME: Tris(2-chloroethyl) phosphate
16303 SCANNUMBER: -1
16304 RETENTIONTIME: -1
16305 RETENTIONINDEX: 1756
16306 PRECURSORMZ: 281.05115
16307 PRECURSORTYPE: [M]+
16308 IONMODE: Positive
16309 SPECTRUMTYPE: Centroid
16310 FORMULA: C6H12Cl3O4P
16311 INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N
16312 INCHI:
16313 SMILES: C(CCl)OP(=O)(OCCCl)OCCCl
16314 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16315 COLLISIONENERGY: 70eV
16316 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16317 INSTRUMENTTYPE: GC-EI-Orbitrap
16318 IONIZATION: EI+
16319 LICENSE: CC BY-NC
16320 COMMENT:
16321 Num Peaks: 42
16322 71.08556 74461 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
16323 77.0386 64628 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
16324 80.97366 586863 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
16325 89.0153 208928 "Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl"
16326 91.01237 85916
16327 92.97369 72229 "Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True"
16328 98.9842 4482454 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
16329 116.95029 3770588 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
16330 118.94737 1215390 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
16331 122.98422 64591 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P"
16332 123.99202 78815 "Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P"
16333 124.99984 2971873 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
16334 126.0032 63270
16335 134.91643 245552 "Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P"
16336 136.91347 172618 "Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P"
16337 142.96594 5026030 "Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True"
16338 143.96932 101016
16339 144.96297 1636458 "Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2"
16340 160.97646 2289872 "Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True"
16341 162.9735 747365 "Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O"
16342 186.99208 3119233 "Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True"
16343 187.99542 124525
16344 188.98912 1009891
16345 204.95825 2480712 "Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True"
16346 205.96164 103497
16347 206.95528 1570275
16348 207.03236 73355
16349 208.95238 248674
16350 213.00775 98908 "Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True"
16351 222.9688 4028397 "Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True"
16352 223.97208 180951
16353 224.96584 2632706
16354 225.96913 108300
16355 226.96289 444535
16356 234.96884 295568 "Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True"
16357 236.96585 196482
16358 248.98448 6177992 "Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True"
16359 249.98782 362022
16360 250.98151 3846807
16361 251.98489 248168
16362 252.97859 660832
16363 447.34689 91499
16364
16365 NAME: Tris(1-chloro-2-propyl) phosphate
16366 SCANNUMBER: -1
16367 RETENTIONTIME: -1
16368 RETENTIONINDEX: 1783.1
16369 PRECURSORMZ: 293.02844
16370 PRECURSORTYPE: [M]+
16371 IONMODE: Positive
16372 SPECTRUMTYPE: Centroid
16373 FORMULA: C9H18Cl3O4P
16374 INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N
16375 INCHI:
16376 SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
16377 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16378 COLLISIONENERGY: 70eV
16379 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16380 INSTRUMENTTYPE: GC-EI-Orbitrap
16381 IONIZATION: EI+
16382 LICENSE: CC BY-NC
16383 COMMENT:
16384 Num Peaks: 34
16385 77.0386 421356 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
16386 79.05427 278159 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
16387 80.97366 1394054 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True"
16388 98.98419 22645338 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
16389 116.95029 8524398 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P"
16390 118.94736 2795825 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2"
16391 121.00492 490122 "Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True"
16392 124.99983 25511706 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P"
16393 126.00318 501832
16394 133.01364 486023
16395 136.99982 294183 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P"
16396 139.01546 2715797 "Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P"
16397 147.11688 5436283
16398 149.04483 7187765
16399 149.09596 7185001
16400 150.06763 973107 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
16401 156.98152 4251524 "Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True"
16402 158.97859 1871982 "Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2"
16403 172.97649 469079 "Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True"
16404 174.9921 1794910 "Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True"
16405 176.9891 513852
16406 201.00772 8390025 "Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True"
16407 202.01106 464587
16408 203.00476 2745060 "Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O"
16409 215.02339 1064935 "Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True"
16410 217.02051 359017 "Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P"
16411 277.01578 2989759 "Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True"
16412 278.01916 274178
16413 279.01282 1971624
16414 281.00986 360916
16415 285.00919 1587988
16416 291.03146 371552 "Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True"
16417 293.02844 262965
16418 400.98514 5521188
16419
16420 NAME: Tris(2-ethylhexyl) phosphate
16421 SCANNUMBER: -1
16422 RETENTIONTIME: -1
16423 RETENTIONINDEX: 2465
16424 PRECURSORMZ: 323.23441
16425 PRECURSORTYPE: [M]+
16426 IONMODE: Positive
16427 SPECTRUMTYPE: Centroid
16428 FORMULA: C24H51O4P
16429 INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N
16430 INCHI:
16431 SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
16432 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16433 COLLISIONENERGY: 70eV
16434 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16435 INSTRUMENTTYPE: GC-EI-Orbitrap
16436 IONIZATION: EI+
16437 LICENSE: CC BY-NC
16438 COMMENT:
16439 Num Peaks: 6
16440 71.08555 7247238 "Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
16441 81.98147 2287102
16442 98.98419 109890584 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
16443 111.99202 4660863
16444 112.99982 4695014 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
16445 113.13246 1843255 "Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True"
16446
16447 NAME: Triphenyl phosphate
16448 SCANNUMBER: -1
16449 RETENTIONTIME: -1
16450 RETENTIONINDEX: 2400
16451 PRECURSORMZ: 326.06903
16452 PRECURSORTYPE: [M]+
16453 IONMODE: Positive
16454 SPECTRUMTYPE: Centroid
16455 FORMULA: C18H15O4P
16456 INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N
16457 INCHI:
16458 SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
16459 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16460 COLLISIONENERGY: 70eV
16461 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16462 INSTRUMENTTYPE: GC-EI-Orbitrap
16463 IONIZATION: EI+
16464 LICENSE: CC BY-NC
16465 COMMENT:
16466 Num Peaks: 39
16467 77.03857 5085484 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
16468 85.06479 7261426 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
16469 94.04137 4055678 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
16470 95.04919 651430 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
16471 95.08557 662530 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
16472 100.00728 547598
16473 115.05423 2054853 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16474 138.99434 2346087 "Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True"
16475 139.05415 795744 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
16476 140.00215 1247633
16477 141.06984 3568865 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
16478 142.07765 1346850
16479 152.06198 2196276
16480 168.0569 5623581
16481 169.06465 10623498 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
16482 170.07246 5889080
16483 171.07582 678146
16484 187.03062 788654 "Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP"
16485 215.02557 10030122 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P"
16486 216.02893 1267396
16487 217.10127 570464 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13"
16488 226.07761 1359003
16489 227.08563 2340154 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
16490 228.09338 6363142
16491 229.1012 1954199
16492 231.02054 1133503 "Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P"
16493 232.02838 5641933
16494 233.03627 9201202 "Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True"
16495 234.03954 1199310
16496 244.08826 658302
16497 245.09638 1063335 "Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O"
16498 246.10431 1189535
16499 249.03111 1958340 "Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True"
16500 289.04126 980473 "Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P"
16501 307.05182 1271420 "Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P"
16502 325.06229 52917632 "Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P"
16503 326.06903 34838640
16504 327.07373 5335382
16505 328.07675 645387
16506
16507 NAME: 1,2-Benzanthraquinone
16508 SCANNUMBER: -1
16509 RETENTIONTIME: -1
16510 RETENTIONINDEX: 2588.5
16511 PRECURSORMZ: 258.0676
16512 PRECURSORTYPE: [M]+
16513 IONMODE: Positive
16514 SPECTRUMTYPE: Centroid
16515 FORMULA: C18H10O2
16516 INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N
16517 INCHI:
16518 SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O
16519 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16520 COLLISIONENERGY: 70eV
16521 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16522 INSTRUMENTTYPE: GC-EI-Orbitrap
16523 IONIZATION: EI+
16524 LICENSE: CC BY-NC
16525 COMMENT:
16526 Num Peaks: 44
16527 74.01513 253592 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
16528 75.02296 368350 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
16529 76.0308 188135 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
16530 86.01514 153645 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
16531 87.023 648973 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
16532 88.03079 1620102 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
16533 88.53249 239000
16534 98.01518 336487
16535 99.02296 422879 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
16536 100.03076 2264243
16537 100.53252 443285
16538 101.03862 2408269 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
16539 101.54028 436904
16540 114.53777 375448
16541 115.03605 142102
16542 115.05425 159265 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16543 122.0151 145973
16544 126.04642 573025
16545 129.03354 405945 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
16546 149.03856 185878 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
16547 150.04637 530582
16548 152.06201 208017
16549 163.05411 160977 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
16550 174.04634 717312
16551 175.05417 433396 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
16552 176.06194 470496 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
16553 198.04637 454705
16554 199.0542 738576 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
16555 200.06201 6428866
16556 201.06981 4313462 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
16557 202.07762 10460324
16558 203.0809 1841535
16559 204.08455 143752
16560 207.0323 179256
16561 213.06967 154070 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
16562 214.07788 171289
16563 219.08048 502061 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
16564 229.06493 1103506 "Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True"
16565 230.07265 7278105
16566 231.07568 1254647
16567 257.05975 4307219 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
16568 258.0676 13283367 "Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False"
16569 259.07086 2587442
16570 260.08316 570557
16571
16572 NAME: 1,4-Chrysenequinone
16573 SCANNUMBER: -1
16574 RETENTIONTIME: -1
16575 RETENTIONINDEX: 2717.2
16576 PRECURSORMZ: 258.0677
16577 PRECURSORTYPE: [M]+
16578 IONMODE: Positive
16579 SPECTRUMTYPE: Centroid
16580 FORMULA: C18H10O2
16581 INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N
16582 INCHI:
16583 SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O
16584 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16585 COLLISIONENERGY: 70eV
16586 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16587 INSTRUMENTTYPE: GC-EI-Orbitrap
16588 IONIZATION: EI+
16589 LICENSE: CC BY-NC
16590 COMMENT:
16591 Num Peaks: 137
16592 74.01515 3278 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
16593 75.02612 3386
16594 77.03861 3768 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
16595 80.06209 4792 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
16596 81.06993 32332 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
16597 82.07775 12325 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
16598 83.08555 26701 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
16599 84.0934 3265
16600 85.06485 2416 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O"
16601 86.03626 4571 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
16602 87.04413 6853 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
16603 88.03081 22642 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
16604 88.53252 2470
16605 88.95103 2556
16606 90.04649 2368 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
16607 91.05428 6993 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
16608 92.06211 10458 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
16609 93.06995 9482 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
16610 94.07777 4534 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
16611 97.02846 2288 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
16612 97.06487 3937 "Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
16613 97.10125 2572
16614 98.03635 5541
16615 98.07268 9790
16616 99.0441 7158 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
16617 99.11689 9091
16618 100.03079 23271
16619 100.53252 3939
16620 101.03867 27288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
16621 101.54036 6268
16622 110.10906 10582
16623 114.06753 2247 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
16624 114.53801 3186
16625 115.03089 8578
16626 115.05427 14223 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16627 117.0699 17657 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
16628 121.02843 9937 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2"
16629 121.1012 6240
16630 125.09614 4149
16631 126.04643 9482
16632 131.05238 2184
16633 132.02066 3955 "Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2"
16634 133.01356 2533
16635 134.99283 4448
16636 135.04422 4387 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
16637 136.08836 2515
16638 136.1247 2397
16639 137.13251 9841
16640 138.14037 2515
16641 139.05426 3007 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
16642 139.14812 2212
16643 141.0699 6670 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
16644 145.06486 3419 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
16645 145.1012 2427
16646 148.11206 2731
16647 150.04652 7339
16648 153.06985 4894 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
16649 155.08548 5086 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
16650 159.11679 5442
16651 162.06763 3860 "Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2"
16652 162.14032 2565
16653 163.0542 4918 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
16654 163.11168 4083
16655 164.06187 2397
16656 165.06985 4655 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
16657 168.09337 2500
16658 169.06473 5366 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
16659 170.07242 12476
16660 171.08038 2940 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
16661 171.11678 3508
16662 172.08821 4064
16663 173.13245 2946
16664 174.04633 8236
16665 175.05389 6460 "Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True"
16666 175.07516 5503 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
16667 175.11168 3685
16668 176.06206 7382 "Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False"
16669 177.12738 2830
16670 178.07762 4559 "Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False"
16671 179.08539 2703 "Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True"
16672 179.1794 2905
16673 180.18268 3717
16674 180.98042 4835
16675 181.10109 2785
16676 181.19496 4123
16677 187.0542 2932 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
16678 187.11169 3688
16679 194.996 2614
16680 195.0805 2873 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
16681 198.04614 11596
16682 198.12787 3678
16683 199.05399 6226 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
16684 199.11185 5351
16685 200.06197 76592
16686 201.06992 48440 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
16687 202.07768 128911
16688 203.08096 27418
16689 204.09323 5654
16690 205.01677 2304
16691 206.10915 2597
16692 207.03235 10783
16693 209.09612 2452
16694 213.06984 3193 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
16695 213.0907 2317
16696 215.08531 4176 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
16697 217.10138 3074
16698 219.04695 4608 "Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2"
16699 219.11705 7117
16700 223.14821 2720
16701 225.04291 3668
16702 229.0015 8442
16703 229.10136 10767
16704 230.07266 96917
16705 231.07567 15542
16706 238.17177 2473
16707 240.1821 4130
16708 248.14314 2253
16709 250.07758 2433
16710 250.96765 4310
16711 254.01652 2566
16712 254.09647 3238
16713 257.05963 21060 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2"
16714 258.06769 217964 "Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False"
16715 259.07089 41866
16716 260.08344 6072
16717 260.14337 7176
16718 265.01996 4316
16719 266.99927 3709
16720 267.21103 2943
16721 277.07785 2359
16722 281.05121 5193
16723 289.18036 2342
16724 327.3045 2206
16725 361.02582 3270
16726 377.04804 2287
16727 400.98465 3401
16728 405.08231 2328
16729
16730 NAME: Hydroxychrysene
16731 SCANNUMBER: -1
16732 RETENTIONTIME: -1
16733 RETENTIONINDEX: 2864.2
16734 PRECURSORMZ: 244.0883
16735 PRECURSORTYPE: [M]+
16736 IONMODE: Positive
16737 SPECTRUMTYPE: Centroid
16738 FORMULA: C18H12O
16739 INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N
16740 INCHI:
16741 SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O
16742 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16743 COLLISIONENERGY: 70eV
16744 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16745 INSTRUMENTTYPE: GC-EI-Orbitrap
16746 IONIZATION: EI+
16747 LICENSE: CC BY-NC
16748 COMMENT:
16749 Num Peaks: 40
16750 87.04412 47077
16751 93.52692 210319
16752 94.07777 54513 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
16753 94.53471 413348
16754 95.04919 79184 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
16755 95.08557 77305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
16756 105.52688 86777
16757 106.5347 441736
16758 107.03862 175579
16759 107.08556 175635 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
16760 107.54251 312084
16761 108.03384 209789
16762 108.09335 210543 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
16763 109.10123 47796 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
16764 112.03077 53097
16765 120.03384 44845
16766 121.02845 85478
16767 121.10119 88035 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
16768 122.04386 194897
16769 163.05409 70383 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
16770 186.04631 42437
16771 187.05412 216382 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
16772 188.06203 103409
16773 189.06979 378585 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
16774 190.07309 61188
16775 207.03233 89823
16776 211.0542 143603 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
16777 212.0623 72621
16778 213.06984 906759 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
16779 214.07307 276009
16780 215.08551 3386576 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
16781 216.08873 1016365
16782 217.09672 126624
16783 224.06209 48883
16784 242.07272 55682
16785 243.08073 130991 "Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O"
16786 244.08827 3917976 "Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False"
16787 245.09161 766683
16788 246.095 65155
16789 281.05118 48472
16790
16791 NAME: 1-Nitronaphthalene
16792 SCANNUMBER: -1
16793 RETENTIONTIME: -1
16794 RETENTIONINDEX: 1569.5
16795 PRECURSORMZ: 173.04709
16796 PRECURSORTYPE: [M]+
16797 IONMODE: Positive
16798 SPECTRUMTYPE: Centroid
16799 FORMULA: C10H7NO2
16800 INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N
16801 INCHI:
16802 SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]
16803 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16804 COLLISIONENERGY: 70eV
16805 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16806 INSTRUMENTTYPE: GC-EI-Orbitrap
16807 IONIZATION: EI+
16808 LICENSE: CC BY-NC
16809 COMMENT:
16810 Num Peaks: 49
16811 74.01514 466520 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
16812 75.02299 768987 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
16813 76.0308 288087 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
16814 77.0386 1021210 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
16815 78.04645 142761 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
16816 85.00732 90807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
16817 86.01514 299519 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
16818 87.023 386779 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
16819 88.03082 188166 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
16820 89.03862 999090 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
16821 90.04649 719160 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
16822 91.05429 220228 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
16823 98.01517 447352
16824 99.02298 272759 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
16825 100.03081 208825
16826 101.03865 379570 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
16827 102.04646 685892 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
16828 103.05428 390224 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
16829 104.02571 101803 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
16830 113.0386 266785 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
16831 114.04648 305592
16832 115.05427 8722235 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16833 116.05759 1253217
16834 117.05731 603564
16835 118.04132 490143 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
16836 119.08559 160067
16837 122.01508 91960
16838 125.03865 373544 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
16839 126.04643 4718506
16840 127.05421 3927237 "Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
16841 128.06203 758245
16842 129.0573 2096144 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
16843 130.02879 415992 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
16844 133.06485 248184
16845 140.0495 169125 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
16846 142.06517 192730 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
16847 143.04918 2620050 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
16848 143.07297 1370969
16849 144.05254 386947
16850 145.05222 2768834 "Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO"
16851 146.05557 315754
16852 146.06812 159294
16853 155.0603 3414458
16854 156.06369 436930
16855 157.05217 164961
16856 159.06782 90563
16857 172.03926 364586 "Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2"
16858 173.04709 4004970 "Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False"
16859 174.05045 437334
16860
16861 NAME: Hydroxyfluoren-9-one
16862 SCANNUMBER: -1
16863 RETENTIONTIME: -1
16864 RETENTIONINDEX: 1751.1
16865 PRECURSORMZ: 196.0518
16866 PRECURSORTYPE: [M]+
16867 IONMODE: Positive
16868 SPECTRUMTYPE: Centroid
16869 FORMULA: C13H8O2
16870 INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N
16871 INCHI:
16872 SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O
16873 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16874 COLLISIONENERGY: 70eV
16875 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16876 INSTRUMENTTYPE: GC-EI-Orbitrap
16877 IONIZATION: EI+
16878 LICENSE: CC BY-NC
16879 COMMENT:
16880 Num Peaks: 25
16881 74.01513 141612 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
16882 83.04919 116326 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
16883 83.08556 134022
16884 84.02828 149099
16885 85.00732 112940 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
16886 86.01514 295574 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
16887 87.02299 405326 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
16888 88.03081 233943 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
16889 89.03863 392539 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
16890 98.01518 211081
16891 110.01516 104619
16892 111.02296 123043 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
16893 113.0386 640891 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
16894 114.04644 319678
16895 137.03865 307633 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
16896 138.04645 308922
16897 139.05424 6177216 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
16898 140.062 2336322
16899 141.06532 228447
16900 167.04915 425739 "Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True"
16901 168.05692 7280965
16902 169.06026 1047974
16903 196.0518 10461173 "Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False"
16904 196.11925 421679
16905 197.0551 1527041
16906
16907 NAME: 1,4-Naphthoquinone
16908 SCANNUMBER: -1
16909 RETENTIONTIME: -1
16910 RETENTIONINDEX: 1371.5
16911 PRECURSORMZ: 158.0362
16912 PRECURSORTYPE: [M]+
16913 IONMODE: Positive
16914 SPECTRUMTYPE: Centroid
16915 FORMULA: C10H6O2
16916 INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N
16917 INCHI:
16918 SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1
16919 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16920 COLLISIONENERGY: 70eV
16921 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16922 INSTRUMENTTYPE: GC-EI-Orbitrap
16923 IONIZATION: EI+
16924 LICENSE: CC BY-NC
16925 COMMENT:
16926 Num Peaks: 51
16927 74.01514 162609 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
16928 75.02299 148183 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
16929 76.03079 574205 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
16930 77.0386 301361 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
16931 78.04645 85976 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
16932 81.06994 48045
16933 85.00732 25897 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
16934 85.06484 27189
16935 86.01513 39775 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
16936 86.10457 30267
16937 87.023 45013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
16938 89.03863 33725 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
16939 97.10125 37902
16940 98.01514 44575
16941 98.07268 44641
16942 98.10906 39313
16943 101.03866 48142 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
16944 102.04646 2018102 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
16945 103.05426 537011 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
16946 104.0257 979188 "Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False"
16947 105.06994 297737
16948 113.05973 29410
16949 114.04648 27191
16950 115.05426 168036 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
16951 116.0621 30968
16952 117.06989 46295
16953 118.07771 23328
16954 128.06209 68633
16955 129.06988 181631
16956 130.04138 1310711 "Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False"
16957 131.04918 1218637 "Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True"
16958 132.05701 367864
16959 133.01363 34708
16960 133.06482 31888
16961 139.05421 26310
16962 141.06988 298931
16963 142.07773 39734
16964 152.06203 44872
16965 153.06982 61986
16966 155.08554 76393
16967 156.09334 247604
16968 157.02838 91001 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
16969 157.10118 139745
16970 158.03619 2234395 "Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False"
16971 159.03957 366073
16972 159.11679 24310
16973 160.05182 1480534
16974 161.05524 159774
16975 174.14027 39633
16976 176.04669 28529
16977 207.03233 23485
16978
16979 NAME: 2-Methylnaphthalene
16980 SCANNUMBER: -1
16981 RETENTIONTIME: -1
16982 RETENTIONINDEX: 1270.2
16983 PRECURSORMZ: 142.077
16984 PRECURSORTYPE: [M]+
16985 IONMODE: Positive
16986 SPECTRUMTYPE: Centroid
16987 FORMULA: C11H10
16988 INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N
16989 INCHI:
16990 SMILES: CC1=CC2=CC=CC=C2C=C1
16991 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
16992 COLLISIONENERGY: 70eV
16993 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
16994 INSTRUMENTTYPE: GC-EI-Orbitrap
16995 IONIZATION: EI+
16996 LICENSE: CC BY-NC
16997 COMMENT:
16998 Num Peaks: 16
16999 81.06955 44240 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
17000 86.01467 47419 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
17001 86.10411 66829
17002 87.02258 64063 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17003 89.03818 194880 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17004 98.01475 40447
17005 113.03805 88738 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17006 115.0537 1565952 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17007 116.05704 134729
17008 126.04575 49839
17009 139.05359 500853 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17010 140.05696 87652
17011 141.0692 4024901 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
17012 142.077 3680908 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False"
17013 143.08035 407350
17014 207.03137 49345
17015
17016 NAME: 1-Methylnaphthalene
17017 SCANNUMBER: -1
17018 RETENTIONTIME: -1
17019 RETENTIONINDEX: 1286.6
17020 PRECURSORMZ: 142.077
17021 PRECURSORTYPE: [M]+
17022 IONMODE: Positive
17023 SPECTRUMTYPE: Centroid
17024 FORMULA: C11H10
17025 INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N
17026 INCHI:
17027 SMILES: CC1=CC=CC2=CC=CC=C12
17028 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17029 COLLISIONENERGY: 70eV
17030 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17031 INSTRUMENTTYPE: GC-EI-Orbitrap
17032 IONIZATION: EI+
17033 LICENSE: CC BY-NC
17034 COMMENT:
17035 Num Peaks: 13
17036 86.01471 55460 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
17037 87.02255 63785 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17038 89.03819 213185 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17039 113.03806 89308 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17040 114.04584 45599
17041 115.0537 1789221 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17042 116.05703 186878
17043 126.04581 66149
17044 139.05357 538932 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17045 140.05687 96504
17046 141.0692 4443998 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
17047 142.077 3888514 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False"
17048 143.08035 433165
17049
17050 NAME: 2,6-Dimethylnaphthalene
17051 SCANNUMBER: -1
17052 RETENTIONTIME: -1
17053 RETENTIONINDEX: 1381.9
17054 PRECURSORMZ: 156.09256
17055 PRECURSORTYPE: [M]+
17056 IONMODE: Positive
17057 SPECTRUMTYPE: Centroid
17058 FORMULA: C12H12
17059 INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N
17060 INCHI:
17061 SMILES: CC1=CC2=CC=CC=C2C(=C1)C
17062 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17063 COLLISIONENERGY: 70eV
17064 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17065 INSTRUMENTTYPE: GC-EI-Orbitrap
17066 IONIZATION: EI+
17067 LICENSE: CC BY-NC
17068 COMMENT:
17069 Num Peaks: 36
17070 75.02259 27659 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
17071 76.03044 147908 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17072 77.03824 83926 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17073 85.1008 53118 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17074 89.03818 47892 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17075 95.08513 23008 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
17076 98.03577 18878
17077 99.11639 23415
17078 102.04602 36409 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17079 113.03801 25895 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17080 115.05371 368988 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17081 116.05711 53059
17082 117.06933 37794 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
17083 119.08501 30904 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
17084 126.04583 33643
17085 127.05357 50578
17086 128.06145 271560 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
17087 129.06926 72531 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
17088 135.11618 33652
17089 139.05357 180191 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17090 140.05699 33442
17091 141.0692 1722319 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
17092 142.07254 200888
17093 143.08485 20275 "Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True"
17094 150.02603 37914
17095 151.0535 52266 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
17096 152.0613 299468
17097 153.06909 362445 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17098 154.07686 107513
17099 155.08476 642545 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17100 156.09256 1710351
17101 157.09598 211240
17102 169.06392 17560
17103 174.13937 26427
17104 207.03134 17660
17105 400.98212 37498
17106
17107 NAME: 1,3-Dimethylnaphthalene
17108 SCANNUMBER: -1
17109 RETENTIONTIME: -1
17110 RETENTIONINDEX: 1395.4
17111 PRECURSORMZ: 156.09258
17112 PRECURSORTYPE: [M]+
17113 IONMODE: Positive
17114 SPECTRUMTYPE: Centroid
17115 FORMULA: C12H12
17116 INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
17117 INCHI:
17118 SMILES: CC1=C2C=CC=C(C2=CC=C1)C
17119 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17120 COLLISIONENERGY: 70eV
17121 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17122 INSTRUMENTTYPE: GC-EI-Orbitrap
17123 IONIZATION: EI+
17124 LICENSE: CC BY-NC
17125 COMMENT:
17126 Num Peaks: 44
17127 70.07742 281278 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
17128 71.08522 310258 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
17129 76.03046 89541 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17130 77.03825 55801 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17131 79.05391 55147 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
17132 82.07738 115451 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
17133 83.08518 271458 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
17134 84.09304 302050 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
17135 85.06448 20893
17136 85.10081 734397 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17137 86.01477 19986 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
17138 86.10413 51629
17139 89.0382 42077 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17140 96.09295 71952 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
17141 97.10079 554008 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
17142 98.10859 115823
17143 99.1164 44544
17144 102.04597 28699 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17145 111.11635 35661
17146 115.05373 378772 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
17147 116.05704 45071
17148 117.06934 27454 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
17149 119.08499 53271 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
17150 121.06427 15459
17151 124.12412 15234
17152 125.1319 25526
17153 126.04584 23926
17154 126.13976 95029
17155 127.05366 26189 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
17156 128.06146 196664 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
17157 129.06928 86135 "Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
17158 139.0536 114306 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17159 141.0692 1498782 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
17160 142.07256 165959
17161 150.026 36802
17162 151.02328 32491
17163 152.0613 175193
17164 153.06915 227183 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17165 154.07687 79056
17166 155.08476 261948 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17167 156.09258 1035290 "Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False"
17168 157.09595 147243
17169 192.18619 29512
17170 207.03134 24970
17171
17172 NAME: 1,4-Dimethylnaphthalene
17173 SCANNUMBER: -1
17174 RETENTIONTIME: -1
17175 RETENTIONINDEX: 1414.3
17176 PRECURSORMZ: 156.09256
17177 PRECURSORTYPE: [M]+
17178 IONMODE: Positive
17179 SPECTRUMTYPE: Centroid
17180 FORMULA: C12H12
17181 INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N
17182 INCHI:
17183 SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
17184 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17185 COLLISIONENERGY: 70eV
17186 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17187 INSTRUMENTTYPE: GC-EI-Orbitrap
17188 IONIZATION: EI+
17189 LICENSE: CC BY-NC
17190 COMMENT:
17191 Num Peaks: 25
17192 75.02264 28280 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
17193 76.03045 75158 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17194 77.03826 37965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17195 85.10081 114562 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17196 86.10413 29188
17197 87.02254 35303 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17198 89.03821 54987 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17199 102.04598 42600 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17200 115.0537 561257 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17201 116.05705 49588
17202 126.04581 59336
17203 127.05366 62254 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True"
17204 128.06146 316268 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False"
17205 129.06926 155068 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True"
17206 139.05359 86941 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17207 141.0692 2618273 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True"
17208 142.07259 292109
17209 150.04565 40194
17210 151.05353 38707 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
17211 152.0613 222595
17212 153.06912 314230 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17213 154.07695 129710
17214 155.08475 213144 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17215 156.09256 1084856
17216 157.09592 141546
17217
17218 NAME: 1,5-Dimethylnaphthalene
17219 SCANNUMBER: -1
17220 RETENTIONTIME: -1
17221 RETENTIONINDEX: 1418
17222 PRECURSORMZ: 156.09253
17223 PRECURSORTYPE: [M-CH3]+.
17224 IONMODE: Positive
17225 SPECTRUMTYPE: Centroid
17226 FORMULA: C12H12
17227 INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N
17228 INCHI:
17229 SMILES: CC1=CC=C(C2=CC=CC=C12)C
17230 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17231 COLLISIONENERGY: 70eV
17232 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17233 INSTRUMENTTYPE: GC-EI-Orbitrap
17234 IONIZATION: EI+
17235 LICENSE: CC BY-NC
17236 COMMENT:
17237 Num Peaks: 42
17238 70.07739 18450 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
17239 71.0852 30751 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
17240 76.03043 154737 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17241 76.5321 23824
17242 77.03824 102126 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17243 79.05389 16173 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
17244 81.06955 18259 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
17245 82.07736 199696 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
17246 83.08517 308718 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
17247 84.09302 81900 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
17248 85.1008 48045 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17249 87.02254 20687 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17250 89.0382 36063 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17251 99.11639 31420
17252 102.04595 26679 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17253 113.03802 19299 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17254 115.0537 305084 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17255 116.05704 37400
17256 117.06933 25547 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
17257 126.04579 41145
17258 127.05359 34876
17259 128.06145 185979 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
17260 129.06926 57670 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
17261 132.09283 21056 "Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12"
17262 139.05356 162189 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17263 140.05701 30934
17264 141.06918 1149178 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
17265 142.07256 143194
17266 143.08472 34383
17267 145.06404 26948
17268 150.04575 27910
17269 151.05347 54367 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
17270 152.0613 283532
17271 153.06908 367309 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17272 154.0769 81001
17273 155.08472 591765 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17274 156.09253 1513867
17275 157.09587 193738
17276 159.11597 41362
17277 169.06387 27472
17278 179.05945 21372
17279 253.01535 22375
17280
17281 NAME: 1,2-Dimethylnaphthalene
17282 SCANNUMBER: -1
17283 RETENTIONTIME: -1
17284 RETENTIONINDEX: 1432
17285 PRECURSORMZ: 156.09256
17286 PRECURSORTYPE: [M]+
17287 IONMODE: Positive
17288 SPECTRUMTYPE: Centroid
17289 FORMULA: C12H12
17290 INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N
17291 INCHI:
17292 SMILES: CC1=C(C2=CC=CC=C2C=C1)C
17293 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17294 COLLISIONENERGY: 70eV
17295 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17296 INSTRUMENTTYPE: GC-EI-Orbitrap
17297 IONIZATION: EI+
17298 LICENSE: CC BY-NC
17299 COMMENT:
17300 Num Peaks: 32
17301 75.02263 16910 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
17302 76.03045 48687 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17303 77.03825 29273 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17304 78.0461 22203 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
17305 87.02254 25879 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17306 89.03819 23120 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17307 90.04604 18055 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
17308 98.10857 27886
17309 111.11634 24652
17310 113.03799 21354 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17311 115.0537 332081 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17312 116.05702 41405
17313 120.09281 19872
17314 126.04585 33431
17315 127.05359 15987
17316 128.06146 134628 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
17317 129.06923 30601
17318 133.10056 29540 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13"
17319 139.05356 47243 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17320 140.05695 16976
17321 141.06918 1423198 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
17322 142.07254 170376
17323 150.02592 20850
17324 151.02338 30021
17325 151.05344 26329 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
17326 152.06128 138216
17327 153.06908 163300 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17328 155.08472 191231 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17329 156.09256 660211
17330 157.09598 84252
17331 225.04181 26777
17332 227.0211 17072
17333
17334 NAME: 1,8-Dimethylnaphthalene
17335 SCANNUMBER: -1
17336 RETENTIONTIME: -1
17337 RETENTIONINDEX: 1452.8
17338 PRECURSORMZ: 156.09254
17339 PRECURSORTYPE: [M]+
17340 IONMODE: Positive
17341 SPECTRUMTYPE: Centroid
17342 FORMULA: C12H12
17343 INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N
17344 INCHI:
17345 SMILES: CC1=C2C(=CC=CC2=CC=C1)C
17346 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17347 COLLISIONENERGY: 70eV
17348 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17349 INSTRUMENTTYPE: GC-EI-Orbitrap
17350 IONIZATION: EI+
17351 LICENSE: CC BY-NC
17352 COMMENT:
17353 Num Peaks: 34
17354 71.08521 34697 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
17355 75.02265 32928 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
17356 76.03043 227511 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
17357 76.53211 39760
17358 77.03825 128788 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17359 84.09303 49757 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
17360 85.1008 49226 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17361 87.02254 41516 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
17362 89.0382 63236 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17363 98.10859 35998
17364 102.04598 42781 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17365 113.03807 33469 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17366 115.05372 625424 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
17367 116.05705 75735
17368 126.04582 68910
17369 127.0536 65767 "Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
17370 128.06145 296686 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False"
17371 129.06926 148084 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True"
17372 135.11623 25714
17373 139.05357 212772 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
17374 140.06151 46108
17375 141.0692 2568076 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True"
17376 142.07256 303407
17377 145.10054 63073 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
17378 150.04568 72583
17379 151.05348 90837 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
17380 152.06131 505871
17381 153.06909 646457 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
17382 154.0769 157701
17383 155.08473 705822 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
17384 156.09254 2096348
17385 157.09592 266269
17386 169.06392 45131
17387 179.05951 30854
17388
17389 NAME: 7,12-Dimethylbenz[a]anthracene
17390 SCANNUMBER: -1
17391 RETENTIONTIME: -1
17392 RETENTIONINDEX: 2819.7
17393 PRECURSORMZ: 256.1235
17394 PRECURSORTYPE: [M]+
17395 IONMODE: Positive
17396 SPECTRUMTYPE: Centroid
17397 FORMULA: C20H16
17398 INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N
17399 INCHI:
17400 SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C
17401 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17402 COLLISIONENERGY: 70eV
17403 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17404 INSTRUMENTTYPE: GC-EI-Orbitrap
17405 IONIZATION: EI+
17406 LICENSE: CC BY-NC
17407 COMMENT:
17408 Num Peaks: 56
17409 84.09302 44874 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
17410 93.52644 41870
17411 94.53421 69040
17412 100.03033 53251
17413 101.03818 85749 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
17414 106.53419 95282
17415 107.54205 50144
17416 112.03021 107460
17417 113.03803 365730 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
17418 113.53976 85517
17419 114.04592 97579
17420 118.53413 173837
17421 119.03583 80103
17422 119.08495 76773 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11"
17423 119.54194 748667
17424 120.04584 417932
17425 120.54748 109608
17426 125.03799 174076 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
17427 125.53972 45009
17428 126.04582 331602
17429 126.54748 95571
17430 127.05364 216975 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
17431 127.55535 40634
17432 128.06143 85548 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
17433 133.04108 180450
17434 133.54276 38966
17435 187.05333 39058 "Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7"
17436 189.06879 43220 "Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9"
17437 200.06111 41458
17438 202.07666 56767
17439 207.03134 121316
17440 211.00746 40748
17441 213.06863 83013 "Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9"
17442 215.08434 120370 "Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11"
17443 224.06088 87081
17444 226.07658 386192
17445 227.03868 91324
17446 228.09245 86886
17447 229.10039 79651 "Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True"
17448 237.0687 231618 "Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9"
17449 238.07729 120029
17450 239.08438 2189590 "Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11"
17451 240.09297 962568
17452 241.10016 2687882 "Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True"
17453 242.10338 549457
17454 243.10677 55507
17455 248.06087 43272
17456 250.0766 292548
17457 251.07977 71353
17458 252.09218 502862
17459 253.10005 176108
17460 254.10802 54153
17461 255.11569 538998 "Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15"
17462 256.12347 3696712 "Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False"
17463 257.12677 762017
17464 258.13043 71129
17465
17466 NAME: 2,4-D butyl ester
17467 SCANNUMBER: -1
17468 RETENTIONTIME: -1
17469 RETENTIONINDEX: 1696.6
17470 PRECURSORMZ: 277.03479
17471 PRECURSORTYPE: [M]+
17472 IONMODE: Positive
17473 SPECTRUMTYPE: Centroid
17474 FORMULA: C12H14Cl2O3
17475 INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N
17476 INCHI:
17477 SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
17478 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17479 COLLISIONENERGY: 70eV
17480 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17481 INSTRUMENTTYPE: GC-EI-Orbitrap
17482 IONIZATION: EI+
17483 LICENSE: CC BY-NC
17484 COMMENT:
17485 Num Peaks: 71
17486 72.98399 280016 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
17487 74.01512 739952 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
17488 75.02296 890446 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
17489 77.0386 262796 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17490 82.945 237399 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
17491 83.97619 262549
17492 84.984 459258 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
17493 86.96327 517055 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
17494 86.99966 230944 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
17495 93.03357 256242 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
17496 93.06996 292013 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
17497 96.98403 407852 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
17498 97.99183 287675
17499 98.99963 331255 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
17500 106.94502 244617 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
17501 108.98401 2997934 "Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
17502 109.99181 474163
17503 110.98105 914913
17504 110.99963 2284377 "Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
17505 112.00745 700441
17506 112.99664 607906
17507 114.0045 181482
17508 125.98669 364185
17509 126.99452 278984 "Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
17510 128.00236 493726
17511 129.01018 480966 "Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True"
17512 132.96066 1944574 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
17513 134.95769 1230944
17514 136.95476 198017
17515 139.00575 2145321 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
17516 140.00913 203534
17517 141.00279 855418
17518 142.98944 225127 "Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2"
17519 144.96059 767387 "Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
17520 145.96846 192102
17521 146.97626 2155512 "Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
17522 147.9796 194420
17523 148.97333 1144406
17524 150.02663 183575
17525 150.97038 165562
17526 155.99719 412644
17527 160.95552 1342911 "Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True"
17528 161.96332 7557064
17529 162.95254 1492248
17530 163.96033 4911431
17531 164.96372 522095
17532 165.95741 787059
17533 172.96675 2544409
17534 173.96996 199556
17535 174.97108 7107826 "Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True"
17536 175.97893 1542595
17537 176.96816 3867430
17538 177.97598 908012
17539 178.9652 605115
17540 183.99214 641692
17541 184.99992 16328618 "Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True"
17542 186.00324 1614128
17543 186.99692 5257593 "Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO"
17544 188.00026 449256
17545 219.96883 2690380
17546 220.9722 232364
17547 221.96587 1754729
17548 223.96291 285691
17549 241.06258 1361299 "Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True"
17550 242.06593 174547
17551 243.05969 431403
17552 276.03146 6308882 "Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False"
17553 277.03479 827136
17554 278.02847 4101512
17555 279.03183 541891
17556 280.02557 670761
17557
17558 NAME: Chlorferone
17559 SCANNUMBER: -1
17560 RETENTIONTIME: -1
17561 RETENTIONINDEX: 2275.4
17562 PRECURSORMZ: 210.1277
17563 PRECURSORTYPE: [M]+
17564 IONMODE: Positive
17565 SPECTRUMTYPE: Centroid
17566 FORMULA: C10H7ClO3
17567 INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N
17568 INCHI:
17569 SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl
17570 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17571 COLLISIONENERGY: 70eV
17572 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17573 INSTRUMENTTYPE: GC-EI-Orbitrap
17574 IONIZATION: EI+
17575 LICENSE: CC BY-NC
17576 COMMENT:
17577 Num Peaks: 18
17578 90.0402 131293
17579 92.06209 125815
17580 115.05425 57718 "Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
17581 167.07295 147980
17582 168.08072 119610
17583 169.08867 77651
17584 181.08403 77903
17585 182.09634 189630
17586 193.08867 71065
17587 194.09638 320614
17588 195.10417 248704
17589 208.11217 54751
17590 209.12 126899
17591 210.12767 4420062
17592 211.13098 707945
17593 212.13423 49401
17594 281.21387 379867
17595 282.2171 84269
17596
17597 NAME: Carbofuran phenol
17598 SCANNUMBER: -1
17599 RETENTIONTIME: -1
17600 RETENTIONINDEX: 1292.2
17601 PRECURSORMZ: 164.0831
17602 PRECURSORTYPE: [M]+
17603 IONMODE: Positive
17604 SPECTRUMTYPE: Centroid
17605 FORMULA: C10H12O2
17606 INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N
17607 INCHI:
17608 SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C
17609 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17610 COLLISIONENERGY: 70eV
17611 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17612 INSTRUMENTTYPE: GC-EI-Orbitrap
17613 IONIZATION: EI+
17614 LICENSE: CC BY-NC
17615 COMMENT:
17616 Num Peaks: 45
17617 77.03859 1498345 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
17618 78.04644 678582 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
17619 79.05426 516343 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
17620 81.06992 132229 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
17621 89.03861 280178 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
17622 91.05427 2556857 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
17623 92.06207 329393 "Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False"
17624 93.06993 1213811 "Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
17625 94.04137 1460664 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
17626 95.04918 667801 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
17627 95.08555 663185 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
17628 102.04642 355470 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17629 103.05424 4203378 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
17630 104.05759 422119
17631 105.03352 457077 "Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
17632 106.04134 155068 "Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False"
17633 107.04916 1389070 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
17634 108.05697 213246 "Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False"
17635 110.03627 465786 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
17636 115.05424 1217845 "Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
17637 116.06208 272820 "Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
17638 117.06988 1839836 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
17639 118.07769 716669
17640 119.08556 537274 "Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True"
17641 121.0648 4498169 "Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True"
17642 122.03622 3051862 "Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False"
17643 122.06814 386597
17644 123.04401 3124574 "Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True"
17645 124.04749 408478
17646 129.06985 120172 "Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True"
17647 131.04916 4808452 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
17648 132.0525 579684
17649 134.03618 167471 "Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False"
17650 135.04404 620262 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True"
17651 135.08043 244393 "Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
17652 136.0519 268958 "Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False"
17653 145.06476 1355467 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
17654 146.0726 754030 "Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
17655 147.0804 1535276 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
17656 148.05179 274697 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
17657 149.05963 9142659 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
17658 150.06297 829935
17659 163.07532 318554 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2"
17660 164.0831 12008478 "Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
17661 165.08644 1301061
17662
17663 NAME: Diazinone
17664 SCANNUMBER: -1
17665 RETENTIONTIME: -1
17666 RETENTIONINDEX: 1791
17667 PRECURSORMZ: 304.09879
17668 PRECURSORTYPE: [M]+
17669 IONMODE: Positive
17670 SPECTRUMTYPE: Centroid
17671 FORMULA: C12H21N2O3PS
17672 INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N
17673 INCHI:
17674 SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
17675 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17676 COLLISIONENERGY: 70eV
17677 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17678 INSTRUMENTTYPE: GC-EI-Orbitrap
17679 IONIZATION: EI+
17680 LICENSE: CC BY-NC
17681 COMMENT:
17682 Num Peaks: 88
17683 77.03818 39241 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17684 78.04603 38351 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
17685 81.06947 35469
17686 82.05214 62772 "Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False"
17687 84.04399 364196 "Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True"
17688 85.10076 175203 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
17689 86.00547 56395 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
17690 93.04429 283679 "Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True"
17691 94.04752 72840
17692 96.0928 53939 "Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12"
17693 98.03574 39923 "Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P"
17694 100.02103 36450 "Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS"
17695 102.04596 40179 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
17696 105.06934 36874 "Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9"
17697 107.04859 88664
17698 109.0101 134575 "Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S"
17699 109.03906 70684
17700 110.0179 98039 "Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS"
17701 118.07703 58708 "Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP"
17702 119.05978 58807 "Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True"
17703 120.05637 32300 "Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O"
17704 120.95011 36321 "Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS"
17705 121.06419 55834 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
17706 123.11616 40691 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15"
17707 124.06247 963407
17708 125.06581 151026
17709 133.07533 97529 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
17710 134.08314 228672
17711 135.09094 602628
17712 136.09874 54139
17713 137.07019 3143761
17714 138.07352 443239
17715 140.03957 67361 "Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S"
17716 147.09082 129058 "Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2"
17717 148.05109 41912 "Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2"
17718 149.07004 68635 "Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O"
17719 149.10649 32301 "Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2"
17720 151.08571 557692
17721 152.06122 38991
17722 152.09352 767344
17723 153.1013 892545
17724 154.10469 181930
17725 156.9865 53409 "Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS"
17726 161.10632 63700 "Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2"
17727 162.11423 336056 "Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3"
17728 163.12201 371687 "Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2"
17729 164.12987 198059 "Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3"
17730 165.06894 48929
17731 165.10121 53263 "Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O"
17732 166.04349 37830 "Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS"
17733 167.06277 182059 "Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2"
17734 168.0706 80588 "Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2"
17735 179.11682 2835299 "Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O"
17736 180.12015 516586
17737 181.06375 46647 "Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S"
17738 181.12334 46620
17739 183.03067 150749 "Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P"
17740 195.09395 159379 "Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP"
17741 197.0463 36987 "Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P"
17742 199.0619 1443884 "Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P"
17743 201.07204 54303 "Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS"
17744 208.03038 78633
17745 215.05679 399816
17746 216.04695 378594
17747 217.08902 54073
17748 220.0054 71227
17749 227.09311 795228
17750 228.09648 110666
17751 231.0339 258107
17752 233.01314 242301
17753 233.06741 55761
17754 234.01662 53648
17755 243.08798 84871
17756 247.02861 104826
17757 248.03664 348169
17758 248.98703 35499 "Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS"
17759 249.03967 71709
17760 249.86086 33676
17761 250.03235 36632
17762 259.06516 74975 "Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True"
17763 261.04431 129892
17764 276.06769 619807
17765 277.07089 49960
17766 278.06335 43215
17767 289.07553 176082
17768 304.09879 581911
17769 305.10251 79613
17770 306.09433 42823
17771
17772 NAME: Dimethachlor
17773 SCANNUMBER: -1
17774 RETENTIONTIME: -1
17775 RETENTIONINDEX: 1854.5
17776 PRECURSORMZ: 224.08272
17777 PRECURSORTYPE: [M]+
17778 IONMODE: Positive
17779 SPECTRUMTYPE: Centroid
17780 FORMULA: C13H18ClNO2
17781 INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N
17782 INCHI:
17783 SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl
17784 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17785 COLLISIONENERGY: 70eV
17786 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17787 INSTRUMENTTYPE: GC-EI-Orbitrap
17788 IONIZATION: EI+
17789 LICENSE: CC BY-NC
17790 COMMENT:
17791 Num Peaks: 30
17792 77.03824 8442972 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17793 78.04609 2315382 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
17794 79.05389 6660066 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
17795 90.04605 1787125 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
17796 103.05378 6729045 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
17797 105.06944 8433654 "Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
17798 107.08506 1752862 "Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True"
17799 115.05373 2485854 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
17800 117.05676 19419684 "Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
17801 118.06455 8182638 "Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
17802 119.07242 3736834 "Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False"
17803 120.08023 5080055 "Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
17804 121.08803 2571292 "Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False"
17805 130.06458 6459326 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
17806 131.0724 6767939 "Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
17807 132.08022 31652142 "Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
17808 133.08806 7151473 "Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
17809 134.09578 169367808 "Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
17810 135.09906 16731885
17811 144.08011 1852855 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
17812 146.09572 4247811 "Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
17813 148.07492 31507712
17814 149.07829 2681920
17815 174.09047 6755013 "Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
17816 197.05917 54084204
17817 198.0625 5111944
17818 199.0562 17760524 "Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2"
17819 206.11658 6749418 "Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True"
17820 210.067 11076976 "Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True"
17821 212.06403 2246256
17822
17823 NAME: Alachlor
17824 SCANNUMBER: -1
17825 RETENTIONTIME: -1
17826 RETENTIONINDEX: 1889.5
17827 PRECURSORMZ: 269.11649
17828 PRECURSORTYPE: [M]+
17829 IONMODE: Positive
17830 SPECTRUMTYPE: Centroid
17831 FORMULA: C14H20ClNO2
17832 INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N
17833 INCHI:
17834 SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl
17835 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17836 COLLISIONENERGY: 70eV
17837 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17838 INSTRUMENTTYPE: GC-EI-Orbitrap
17839 IONIZATION: EI+
17840 LICENSE: CC BY-NC
17841 COMMENT:
17842 Num Peaks: 69
17843 77.03823 7568278 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
17844 78.04607 1958012 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
17845 79.05389 3875013 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
17846 89.03818 4174972 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
17847 90.04605 4008230 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
17848 94.04094 5450376 "Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
17849 102.04598 1895666 "Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
17850 103.05379 6671387 "Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
17851 104.04901 2498066 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
17852 105.06945 5419889 "Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
17853 106.06464 1414291 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
17854 115.05373 12298480 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
17855 116.0615 4195534 "Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False"
17856 117.05676 23782030 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
17857 118.06455 20299488 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
17858 119.0724 4996824 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
17859 120.08023 4894228 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
17860 121.06421 1494066 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
17861 128.06145 6101180 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
17862 129.06926 2647663 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9"
17863 130.06456 23158292 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
17864 131.07236 14648666 "Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N"
17865 132.08017 31843550 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
17866 133.08353 5109560
17867 134.0958 1855436 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
17868 142.06447 2507172 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
17869 143.0723 4522454 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
17870 144.08009 9888587 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
17871 145.08788 5190496 "Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False"
17872 146.0957 30555928 "Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True"
17873 147.10348 13604467
17874 148.11131 13066212
17875 149.09532 3240290 "Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O"
17876 156.07997 1549189 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
17877 158.09567 10184530 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
17878 159.10347 4369316 "Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False"
17879 160.11125 102146440 "Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True"
17880 161.11459 16693021
17881 162.12688 14955401
17882 163.13023 1527220
17883 170.09555 3598487 "Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N"
17884 171.10333 1876378
17885 172.11116 9023941 "Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N"
17886 173.11456 2522516
17887 174.09044 7379640
17888 175.09827 3954910
17889 176.10611 2257050 "Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True"
17890 186.09042 6103910 "Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO"
17891 188.106 75334808
17892 189.1093 9382458
17893 190.12161 8082673
17894 194.07208 2682088 "Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O"
17895 196.06903 1382105
17896 202.12161 15767341
17897 203.12505 2163468
17898 206.0721 15590050 "Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN"
17899 207.07539 2874923
17900 208.0692 7238454
17901 210.06715 1062715
17902 222.06699 1563068 "Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True"
17903 224.08256 12096892 "Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True"
17904 225.08577 1165887
17905 226.07964 4349614
17906 234.1477 3188662 "Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True"
17907 237.09036 10079488
17908 238.09837 13630332 "Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
17909 239.08743 5229282 "Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2"
17910 240.09541 4476980
17911 269.11649 1079541 "Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False"
17912
17913 NAME: Chlorpyrifos
17914 SCANNUMBER: -1
17915 RETENTIONTIME: -1
17916 RETENTIONINDEX: 1977.2
17917 PRECURSORMZ: 319.93759
17918 PRECURSORTYPE: [M]+
17919 IONMODE: Positive
17920 SPECTRUMTYPE: Centroid
17921 FORMULA: C9H11Cl3NO3PS
17922 INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N
17923 INCHI:
17924 SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
17925 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
17926 COLLISIONENERGY: 70eV
17927 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
17928 INSTRUMENTTYPE: GC-EI-Orbitrap
17929 IONIZATION: EI+
17930 LICENSE: CC BY-NC
17931 COMMENT:
17932 Num Peaks: 107
17933 78.93982 1585800 "Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS"
17934 79.92519 1243390
17935 80.91537 1744961
17936 80.9732 1692867 "Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P"
17937 81.92314 430159
17938 83.97568 417928 "Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP"
17939 90.99391 819982 "Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P"
17940 93.00957 784607 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
17941 95.94243 700316 "Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N"
17942 96.95029 40313260 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
17943 97.9787 6827676 "Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP"
17944 98.94606 2634008
17945 99.97572 2080848
17946 106.94442 5660075 "Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP"
17947 107.93957 569903
17948 108.94148 6161204
17949 109.00435 2534409 "Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P"
17950 109.97861 1019699 "Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP"
17951 110.9385 715722
17952 113.95292 1861336 "Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO"
17953 114.96072 6163504 "Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS"
17954 118.94447 527656 "Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP"
17955 124.98142 1222187
17956 129.95058 702106 "Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS"
17957 131.94762 412046
17958 132.94737 1672786 "Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3"
17959 133.95514 2565760 "Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP"
17960 134.94438 1063115 "Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS"
17961 135.95218 1564984
17962 143.93945 1375465
17963 145.93645 896923
17964 160.94206 1257024
17965 161.94984 995550
17966 162.93913 846103 "Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S"
17967 163.94687 598115 "Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS"
17968 165.92697 654416 "Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS"
17969 167.91597 3659306 "Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP"
17970 168.92377 7279685
17971 169.91298 3588500 "Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP"
17972 170.92078 7108788 "Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS"
17973 171.90996 1777230 "Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P"
17974 171.9705 722828 "Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP"
17975 172.91786 2368173 "Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS"
17976 177.92682 818007 "Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS"
17977 179.91586 2530238
17978 181.91286 1814304 "Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP"
17979 183.90988 495533
17980 189.98093 569844 "Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P"
17981 193.92152 756917 "Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS"
17982 195.91879 440344 "Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS"
17983 196.9185 36694012
17984 197.92644 4557616
17985 198.91551 35393472 "Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S"
17986 199.92346 4775898 "Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP"
17987 200.91254 11553417 "Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S"
17988 201.92049 1764480 "Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P"
17989 202.90955 1181031
17990 206.93932 1749968 "Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P"
17991 207.94707 10788566 "Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP"
17992 208.93626 2640552 "Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS"
17993 209.94409 10202649 "Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S"
17994 210.9474 1412133
17995 211.88779 1104476 "Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS"
17996 211.94112 4333986 "Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P"
17997 212.8956 7137650 "Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S"
17998 213.8849 1764534 "Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS"
17999 213.899 663070
18000 214.89259 6606239 "Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS"
18001 215.88174 664421 "Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS"
18002 216.88968 2324226
18003 225.93878 489122 "Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP"
18004 229.87967 640955 "Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS"
18005 239.88225 427788 "Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS"
18006 240.92662 463998 "Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS"
18007 242.92395 486628 "Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS"
18008 243.88699 4519739 "Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P"
18009 245.88402 4223773 "Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP"
18010 247.88109 1369686 "Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P"
18011 256.88507 3421436
18012 257.89288 31084750 "Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS"
18013 258.8822 3825239 "Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S"
18014 259.88986 21598186 "Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS"
18015 260.89352 1413432
18016 261.8866 4314280
18017 275.85889 3829081
18018 276.84805 405806 "Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS"
18019 277.8559 4171770 "Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS"
18020 279.85281 1626363 "Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS"
18021 284.9158 518854
18022 285.92404 14144100
18023 286.92767 1298717
18024 287.92099 11001270 "Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS"
18025 288.92483 716388
18026 289.91806 3346028 "Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S"
18027 291.85373 1992590
18028 291.90671 592455
18029 293.85071 2569438 "Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS"
18030 295.8476 1313956
18031 303.88998 1159838
18032 305.8869 1213005
18033 312.94742 490437
18034 313.95514 25798238
18035 314.95871 2621611
18036 315.95203 17337526
18037 316.95572 1594724
18038 317.94913 3444610
18039 447.34415 603101
18040
18041 NAME: Fenoxaprop-ethyl
18042 SCANNUMBER: -1
18043 RETENTIONTIME: -1
18044 RETENTIONINDEX: 2684.3
18045 PRECURSORMZ: 361.06937
18046 PRECURSORTYPE: [M]+
18047 IONMODE: Positive
18048 SPECTRUMTYPE: Centroid
18049 FORMULA: C18H16ClNO5
18050 INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N
18051 INCHI:
18052 SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
18053 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18054 COLLISIONENERGY: 70eV
18055 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18056 INSTRUMENTTYPE: GC-EI-Orbitrap
18057 IONIZATION: EI+
18058 LICENSE: CC BY-NC
18059 COMMENT:
18060 Num Peaks: 79
18061 73.02811 327646 "Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True"
18062 75.02259 1189232 "Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
18063 76.03041 1501106 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
18064 77.03823 574706 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
18065 79.92526 299320
18066 81.06953 444271 "Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
18067 81.92322 316244
18068 94.04093 5538787 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
18069 95.04871 794984 "Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
18070 95.08513 881668 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
18071 109.02795 377308 "Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
18072 111.99434 535966 "Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O"
18073 113.99142 300272
18074 119.0486 4224172 "Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
18075 120.05641 1338851 "Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
18076 121.02786 1391518 "Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True"
18077 123.99429 395623 "Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
18078 125.03804 457464 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
18079 126.04579 744426
18080 127.04107 639783 "Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N"
18081 139.98909 1833257 "Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True"
18082 141.98616 574828
18083 144.02017 941980
18084 145.01863 339691
18085 152.04875 623897 "Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3"
18086 153.05652 1821893 "Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N"
18087 154.06436 1237981 "Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N"
18088 162.00969 1327979 "Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN"
18089 164.04866 1161164
18090 165.05649 1201932
18091 166.00458 437575 "Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO"
18092 167.98386 1145919 "Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True"
18093 168.99164 702260
18094 169.98084 435745 "Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN"
18095 170.05916 1119927 "Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO"
18096 173.01442 324207 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl"
18097 180.02016 756685 "Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO"
18098 180.08 446325 "Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
18099 181.05136 523721
18100 182.05911 4272500
18101 183.06261 609850
18102 188.02519 1861648 "Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN"
18103 189.02855 336461
18104 190.0222 654382
18105 200.02513 316380 "Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN"
18106 204.02 482956 "Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO"
18107 205.02798 328710 "Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2"
18108 207.03131 705223 "Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False"
18109 209.04614 362480
18110 209.08269 934678
18111 216.02004 970263 "Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO"
18112 217.02795 982305 "Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2"
18113 218.01698 501890
18114 219.02487 296926 "Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3"
18115 232.01494 879410 "Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2"
18116 233.02292 540125
18117 234.0118 327855 "Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN"
18118 238.04875 1321828 "Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5"
18119 242.03564 1270350 "Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO"
18120 244.05128 2840642 "Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO"
18121 245.05446 467422
18122 246.04817 1010811 "Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5"
18123 259.00201 412450 "Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False"
18124 260.04614 3007942 "Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2"
18125 261.01758 7723234 "Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False"
18126 262.02081 1923819
18127 263.01465 2455840 "Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4"
18128 264.01773 314205
18129 270.03049 1483589 "Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True"
18130 272.02753 760118
18131 287.03305 296198 "Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False"
18132 288.04086 28911986 "Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True"
18133 289.04425 4778336
18134 290.03787 9441578 "Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO"
18135 291.04123 1507853
18136 361.06937 19323494 "Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False"
18137 362.07282 3662082
18138 363.0661 5954165
18139 364.06961 1150464
18140
18141 NAME: Atrazine
18142 SCANNUMBER: -1
18143 RETENTIONTIME: -1
18144 RETENTIONINDEX: 1730.4
18145 PRECURSORMZ: 215.0921
18146 PRECURSORTYPE: [M]+
18147 IONMODE: Positive
18148 SPECTRUMTYPE: Centroid
18149 FORMULA: C8H14ClN5
18150 INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N
18151 INCHI:
18152 SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C
18153 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18154 COLLISIONENERGY: 70eV
18155 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18156 INSTRUMENTTYPE: GC-EI-Orbitrap
18157 IONIZATION: EI+
18158 LICENSE: CC BY-NC
18159 COMMENT:
18160 Num Peaks: 75
18161 70.07738 261744 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
18162 71.06 172547
18163 79.05386 328258 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
18164 80.04911 107632 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
18165 81.06952 97629 "Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
18166 82.07732 207044 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
18167 83.08512 204813 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
18168 84.09296 125902 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
18169 85.10078 443984 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
18170 87.99442 161318 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
18171 88.97107 196092
18172 90.0101 172752 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
18173 91.51465 86883
18174 92.05714 96909
18175 92.06162 91527 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
18176 92.52242 1090487
18177 93.00958 412070
18178 93.52097 236223
18179 97.02797 84433 "Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4"
18180 99.53011 70571
18181 101.52764 74698
18182 104.00047 976893
18183 105.0209 690149 "Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
18184 105.99753 474886
18185 106.04075 69716 "Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3"
18186 107.01794 269665
18187 109.1006 137269 "Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13"
18188 110.04558 651494 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
18189 110.07068 76115
18190 111.11627 123377 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15"
18191 116.00039 107534
18192 117.00822 119898
18193 117.06925 157369
18194 119.03648 183176 "Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
18195 119.08498 199018
18196 123.06579 239874
18197 130.01602 627085 "Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True"
18198 131.01115 366426
18199 132.03165 945436 "Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True"
18200 133.01285 166104
18201 133.03499 108959
18202 134.02866 280418
18203 135.0658 145267
18204 136.06105 233412
18205 139.08002 182459
18206 142.9919 184538
18207 145.01421 638693
18208 146.022 171425
18209 147.01125 106950
18210 150.07671 78096 "Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True"
18211 152.09222 166058
18212 158.02193 850716
18213 159.02351 233090
18214 159.04242 82015 "Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True"
18215 160.01897 356657
18216 164.09219 245467
18217 172.03751 1351730
18218 173.04529 1792233
18219 174.03455 653244
18220 175.04231 580003
18221 176.04572 108899
18222 180.12338 150248
18223 184.08728 126076
18224 188.0502 70002
18225 189.05804 95496
18226 198.05301 195391 "Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5"
18227 200.06863 6802994
18228 201.07194 505458
18229 202.06563 2472036
18230 203.06898 254460
18231 214.08426 385837 "Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5"
18232 215.0921 2052648
18233 216.09541 249078
18234 217.08914 867877
18235 218.09242 127146
18236
18237 NAME: Malathion
18238 SCANNUMBER: -1
18239 RETENTIONTIME: -1
18240 RETENTIONINDEX: 1964.4
18241 PRECURSORMZ: 173.07994
18242 PRECURSORTYPE: [M]+
18243 IONMODE: Positive
18244 SPECTRUMTYPE: Centroid
18245 FORMULA: C10H19O6PS2
18246 INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N
18247 INCHI:
18248 SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
18249 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18250 COLLISIONENERGY: 70eV
18251 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18252 INSTRUMENTTYPE: GC-EI-Orbitrap
18253 IONIZATION: EI+
18254 LICENSE: CC BY-NC
18255 COMMENT:
18256 Num Peaks: 55
18257 71.01244 949595 "Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True"
18258 73.06446 406093 "Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O"
18259 74.98961 405308 "Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS"
18260 78.99399 6488444 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
18261 86.98956 1106725 "Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS"
18262 92.05718 395036
18263 93.0096 28995046 "Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
18264 94.01288 550290
18265 94.04093 6000624 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
18266 94.91693 1833645 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
18267 94.97112 1435225 "Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
18268 95.0443 600275
18269 95.92477 780220
18270 99.00722 25639558 "Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3"
18271 100.01504 2334958
18272 101.02289 1047346 "Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3"
18273 102.98436 2181288 "Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S"
18274 103.05376 1915079 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
18275 104.02543 467681 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
18276 110.96589 1406476 "Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
18277 114.98428 583805 "Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S"
18278 117.01768 3906636 "Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4"
18279 117.05673 3769636 "Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3"
18280 117.06929 3204899 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
18281 118.96133 423162 "Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2"
18282 124.98147 38912148 "Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
18283 125.9848 1129226
18284 126.03055 1468480 "Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False"
18285 126.97726 3107877
18286 127.03834 23198548 "Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True"
18287 128.04173 1850689
18288 128.9763 612134 "Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS"
18289 131.01552 3167887 "Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True"
18290 131.07236 808521
18291 132.02318 511895
18292 141.98419 482571
18293 142.99194 11322129 "Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS"
18294 144.98772 452780
18295 145.04881 4884207 "Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True"
18296 146.99254 2046919 "Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6"
18297 156.95335 2536368 "Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
18298 157.96117 6822792
18299 158.96906 929890 "Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
18300 159.01022 1551232
18301 159.95696 622680
18302 171.02333 419486 "Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS"
18303 173.07994 13637609
18304 174.08334 1086811
18305 182.96886 598669
18306 198.9637 433466
18307 210.96362 1968790
18308 226.9584 716342
18309 237.95076 480123
18310 254.95329 1116105
18311 255.99764 1089340
18312
18313 NAME: Metazachlor
18314 SCANNUMBER: -1
18315 RETENTIONTIME: -1
18316 RETENTIONINDEX: 2036.8
18317 PRECURSORMZ: 277.09604
18318 PRECURSORTYPE: [M]+
18319 IONMODE: Positive
18320 SPECTRUMTYPE: Centroid
18321 FORMULA: C14H16ClN3O
18322 INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N
18323 INCHI:
18324 SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
18325 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18326 COLLISIONENERGY: 70eV
18327 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18328 INSTRUMENTTYPE: GC-EI-Orbitrap
18329 IONIZATION: EI+
18330 LICENSE: CC BY-NC
18331 COMMENT:
18332 Num Peaks: 50
18333 77.03825 83458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
18334 78.994 43233
18335 79.0539 359422 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
18336 79.92526 59386
18337 81.04439 2074732 "Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True"
18338 82.04771 103804
18339 85.02806 69847
18340 85.10082 50345 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
18341 86.03585 56207 "Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O"
18342 87.98786 43473
18343 90.04605 131126 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
18344 94.04092 1950496 "Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
18345 95.01237 131456
18346 95.04425 254982
18347 96.02018 58032 "Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO"
18348 103.05378 165563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
18349 104.04901 74534 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
18350 107.04867 71737 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
18351 108.04393 153397 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
18352 116.04897 59357 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
18353 117.05675 1349584 "Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
18354 118.06456 142923 "Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
18355 121.06423 71163 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
18356 122.9434 50925
18357 131.07236 142501 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False"
18358 132.08018 3016973 "Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
18359 133.05154 118774 "Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO"
18360 133.07538 92732 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2"
18361 133.08795 3972914 "Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
18362 134.09575 1543144
18363 136.03865 93433
18364 141.06911 66256 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
18365 149.0226 177833
18366 160.07489 836970
18367 166.04096 85970 "Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN"
18368 167.08462 155907 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11"
18369 176.04465 108953
18370 185.10634 73311
18371 192.07568 255251
18372 194.05499 120887
18373 196.03276 144461
18374 200.87195 57736
18375 207.03139 174261 "Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True"
18376 209.05917 1136614
18377 210.06252 466364
18378 211.05621 671226
18379 212.05963 87013
18380 228.11202 176700 "Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True"
18381 229.11522 49165
18382 262.07315 59165 "Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True"
18383
18384 NAME: Metolachlor
18385 SCANNUMBER: -1
18386 RETENTIONTIME: -1
18387 RETENTIONINDEX: 1956.2
18388 PRECURSORMZ: 238.09814
18389 PRECURSORTYPE: [M]+
18390 IONMODE: Positive
18391 SPECTRUMTYPE: Centroid
18392 FORMULA: C15H22ClNO2
18393 INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N
18394 INCHI:
18395 SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
18396 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18397 COLLISIONENERGY: 70eV
18398 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18399 INSTRUMENTTYPE: GC-EI-Orbitrap
18400 IONIZATION: EI+
18401 LICENSE: CC BY-NC
18402 COMMENT:
18403 Num Peaks: 41
18404 77.03823 7776205 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
18405 78.99399 3409464
18406 79.05389 3161294 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
18407 89.03818 3284900 "Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
18408 93.00963 12502377 "Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO"
18409 94.04093 5696374 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
18410 99.00722 11209307
18411 103.05376 6718184 "Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
18412 104.06155 3642395 "Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False"
18413 105.06941 3488756 "Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
18414 115.05371 11983255 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
18415 116.06147 3350137 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
18416 117.05673 19818100 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
18417 118.06454 11058257 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
18418 119.07243 5857706 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N"
18419 120.08022 5385364 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
18420 124.98149 17235604 "Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO"
18421 127.03838 10888417
18422 128.06143 3198012 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
18423 130.06455 16430164 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
18424 131.07236 25081820 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False"
18425 132.08014 15591055 "Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True"
18426 133.08797 23631574 "Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False"
18427 134.09576 21821276 "Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True"
18428 142.99196 4611110 "Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2"
18429 144.08008 11162664 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
18430 145.08789 10172330 "Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N"
18431 146.09567 35772320 "Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N"
18432 147.09903 5613266
18433 158.09566 3414735 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
18434 160.11133 7963553 "Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True"
18435 162.12685 314267296
18436 163.13014 38333436
18437 173.07993 5563966
18438 174.12685 3433206
18439 211.07481 14749272 "Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False"
18440 213.07184 4670183 "Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2"
18441 238.09814 132132456 "Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True"
18442 239.10146 18330366
18443 240.09514 43154992
18444 241.09845 5849990
18445
18446 NAME: Methyl parathion
18447 SCANNUMBER: -1
18448 RETENTIONTIME: -1
18449 RETENTIONINDEX: 1890
18450 PRECURSORMZ: 262.99982
18451 PRECURSORTYPE: [M]+
18452 IONMODE: Positive
18453 SPECTRUMTYPE: Centroid
18454 FORMULA: C8H10NO5PS
18455 INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N
18456 INCHI:
18457 SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
18458 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18459 COLLISIONENERGY: 70eV
18460 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18461 INSTRUMENTTYPE: GC-EI-Orbitrap
18462 IONIZATION: EI+
18463 LICENSE: CC BY-NC
18464 COMMENT:
18465 Num Peaks: 79
18466 74.01473 230991
18467 75.02255 315655
18468 76.03039 331758 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
18469 77.0382 319276 "Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
18470 78.04604 417106 "Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
18471 78.99396 10612297 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
18472 79.05383 211156
18473 79.9252 446140
18474 79.94762 348757
18475 80.04906 464179 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
18476 81.03311 189631 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
18477 81.0695 181383 "Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
18478 81.92317 241006
18479 81.98679 212042 "Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS"
18480 89.03814 184886 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
18481 91.0538 230871 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
18482 92.02522 448969 "Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
18483 93.00958 4055722 "Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
18484 93.06943 164593 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
18485 93.94087 177298
18486 93.9632 180518
18487 94.97102 792717
18488 94.99454 402300 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
18489 96.00234 1238172 "Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS"
18490 97.02796 224921 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
18491 106.04081 581952 "Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O"
18492 106.99446 653912 "Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S"
18493 107.04861 940684 "Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
18494 108.04383 605229
18495 109.00436 10640621
18496 110.00773 262928
18497 110.96584 456958
18498 111.04349 273021 "Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2"
18499 121.01004 302545 "Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S"
18500 121.06419 313519 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
18501 122.94338 665434 "Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS"
18502 123.04343 949427 "Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2"
18503 124.02094 1268815 "Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS"
18504 124.98142 15943677
18505 126.0305 542696 "Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3"
18506 127.01478 13822841 "Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P"
18507 128.01813 299160
18508 128.06134 276997 "Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP"
18509 135.03081 179905 "Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5"
18510 136.03859 1776318 "Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5"
18511 136.99226 1875658 "Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S"
18512 137.04639 307788 "Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5"
18513 138.00006 694093 "Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS"
18514 138.99362 579970 "Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P"
18515 139.02045 284231 "Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS"
18516 142.99187 2494520
18517 151.00775 245090 "Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S"
18518 153.04117 1352222
18519 153.96277 199383 "Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S"
18520 154.01694 599216 "Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S"
18521 154.97055 971376 "Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS"
18522 168.01041 418019 "Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S"
18523 169.01825 200937 "Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S"
18524 171.97325 637931 "Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S"
18525 185.98869 203823
18526 199.95548 217680
18527 200.00957 1349822
18528 200.9762 313763 "Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True"
18529 201.98372 373685
18530 207.03124 216437 "Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S"
18531 215.99934 1138625
18532 217.00749 302137 "Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True"
18533 217.97864 270690
18534 231.98158 532514
18535 233.02577 2283692
18536 234.02956 173590
18537 245.99713 5541160
18538 247.00496 836501
18539 247.99373 302399
18540 249.99196 246326
18541 261.99204 249212 "Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS"
18542 262.99982 14290651
18543 264.00342 1173219
18544 264.99548 781108
18545
18546 NAME: Pendimethalin
18547 SCANNUMBER: -1
18548 RETENTIONTIME: -1
18549 RETENTIONINDEX: 2044.6
18550 PRECURSORMZ: 281.13574
18551 PRECURSORTYPE: [M]+
18552 IONMODE: Positive
18553 SPECTRUMTYPE: Centroid
18554 FORMULA: C13H19N3O4
18555 INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N
18556 INCHI:
18557 SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
18558 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18559 COLLISIONENERGY: 70eV
18560 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18561 INSTRUMENTTYPE: GC-EI-Orbitrap
18562 IONIZATION: EI+
18563 LICENSE: CC BY-NC
18564 COMMENT:
18565 Num Peaks: 86
18566 76.03043 841727 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
18567 77.03824 8385225 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
18568 78.04609 3776124 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
18569 79.05389 4927148 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
18570 80.04912 1489014 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
18571 81.04438 13552781 "Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2"
18572 89.0382 3600019 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
18573 90.04605 3162845 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
18574 94.04096 6714399 "Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
18575 95.04875 1341541 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
18576 102.04597 1278049 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
18577 103.05379 5557358 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
18578 104.04903 5423590 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
18579 105.06944 5863095 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
18580 106.06467 4673628 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
18581 107.05991 2263036 "Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2"
18582 108.04392 1045268 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
18583 115.05373 3185096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
18584 116.04897 4016377 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N"
18585 117.05676 13146897 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N"
18586 118.06457 12049122 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N"
18587 119.05984 10637376 "Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2"
18588 120.04384 2487784 "Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO"
18589 120.0802 4488359 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N"
18590 121.06427 2065418 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O"
18591 128.06146 1146492 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8"
18592 129.04413 1490980 "Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2"
18593 130.06456 6187926 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
18594 131.05983 6593012 "Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2"
18595 132.08018 27616614 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N"
18596 133.08797 27363510 "Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N"
18597 134.09578 12807072 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N"
18598 135.05464 2498422 "Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O"
18599 142.06447 1667280 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N"
18600 143.07228 2794658 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N"
18601 144.08011 5955085 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N"
18602 145.07535 6023043 "Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2"
18603 146.08316 6449711
18604 147.05458 6371508 "Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False"
18605 148.06232 2687785
18606 149.02258 1026894 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3"
18607 156.07999 1194232 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N"
18608 157.07527 1746552 "Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2"
18609 158.09567 3225938 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N"
18610 159.0909 4006521 "Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2"
18611 160.0749 9296888 "Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO"
18612 161.07013 10423381 "Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O"
18613 162.07793 21376598 "Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4"
18614 163.04936 4904278
18615 164.05713 2665805
18616 171.09078 1416862 "Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2"
18617 172.09851 3107982 "Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2"
18618 173.10646 3473196 "Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2"
18619 174.09047 7633312 "Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO"
18620 175.08565 1938075 "Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O"
18621 176.04465 1853751 "Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True"
18622 176.05704 1059368
18623 177.06488 1960598 "Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2"
18624 178.06032 1178244 "Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True"
18625 179.06807 1612188 "Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False"
18626 180.07582 1371853
18627 187.08554 854522
18628 188.1172 977302 "Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3"
18629 189.07616 2423019 "Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2"
18630 190.06014 1857547 "Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3"
18631 191.06793 16507120 "Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3"
18632 192.0757 9191118 "Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2"
18633 193.07918 1631926
18634 194.05501 2362425
18635 202.09644 2545402 "Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O"
18636 203.06805 988449 "Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3"
18637 208.07066 16852952 "Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False"
18638 209.05919 11820053 "Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4"
18639 210.06245 1323357
18640 211.05626 3254151
18641 218.0914 1578222 "Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True"
18642 219.09938 956473 "Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False"
18643 220.10707 4627898 "Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True"
18644 228.11204 1177836 "Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O"
18645 234.08623 950909 "Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False"
18646 236.10188 2805440 "Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False"
18647 252.09671 72876288 "Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True"
18648 253.10007 9300746
18649 254.10142 738944
18650 263.12518 1621080
18651 281.13574 2778753 "Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False"
18652
18653 NAME: Phosmet
18654 SCANNUMBER: -1
18655 RETENTIONTIME: -1
18656 RETENTIONINDEX: 2460.2
18657 PRECURSORMZ: 316.99213
18658 PRECURSORTYPE: [M]+
18659 IONMODE: Positive
18660 SPECTRUMTYPE: Centroid
18661 FORMULA: C10H7NO4
18662 INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N
18663 INCHI:
18664 SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
18665 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18666 COLLISIONENERGY: 70eV
18667 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18668 INSTRUMENTTYPE: GC-EI-Orbitrap
18669 IONIZATION: EI+
18670 LICENSE: CC BY-NC
18671 COMMENT:
18672 Num Peaks: 15
18673 76.03039 938223 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
18674 77.03818 1629764
18675 78.91741 417336
18676 78.99396 406285
18677 79.05384 448837 "Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
18678 93.00958 2273096
18679 104.02512 1400371
18680 105.03298 1295700 "Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
18681 124.94133 446127
18682 124.98142 449841
18683 130.02811 1679535 "Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True"
18684 133.02771 3772589
18685 160.03839 32462268
18686 161.0417 3305389
18687 192.01024 413541
18688
18689 NAME: Terbufos
18690 SCANNUMBER: -1
18691 RETENTIONTIME: -1
18692 RETENTIONINDEX: 1748.9
18693 PRECURSORMZ: 288.04202
18694 PRECURSORTYPE: [M]+
18695 IONMODE: Positive
18696 SPECTRUMTYPE: Centroid
18697 FORMULA: C9H21O2PS3
18698 INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N
18699 INCHI:
18700 SMILES: CCOP(=S)(OCC)SCSC(C)(C)C
18701 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18702 COLLISIONENERGY: 70eV
18703 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18704 INSTRUMENTTYPE: GC-EI-Orbitrap
18705 IONIZATION: EI+
18706 LICENSE: CC BY-NC
18707 COMMENT:
18708 Num Peaks: 37
18709 78.96666 4765344
18710 79.94762 2117836
18711 80.95544 4358990 "Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS"
18712 93.00956 10686891 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P"
18713 94.91688 2681445 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2"
18714 96.95028 68486008 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS"
18715 98.94604 3630837
18716 103.05706 6923557
18717 108.9866 12696377
18718 111.9195 3408562
18719 112.9273 3455122 "Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2"
18720 113.93516 4909655
18721 114.96072 14302103
18722 121.04064 8319740
18723 124.98138 20664108
18724 126.97716 1323476
18725 128.9221 20953470 "Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2"
18726 129.92996 2541324
18727 130.9378 6774726 "Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2"
18728 141.96626 13020066
18729 142.93771 2560230 "Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2"
18730 143.96205 1456564
18731 153.01244 16732426
18732 156.95322 4932592
18733 157.96104 3247980
18734 158.96884 4280730
18735 174.9095 22016342 "Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3"
18736 176.90529 2880794
18737 184.98433 5459457
18738 185.99216 5506018
18739 186.94585 2200956
18740 186.99994 7364585
18741 202.94066 26631148
18742 204.93648 3519234
18743 230.97186 131917936
18744 231.976 6664243
18745 232.96759 17918554
18746
18747 NAME: Terbutylazine
18748 SCANNUMBER: -1
18749 RETENTIONTIME: -1
18750 RETENTIONINDEX: 1758.8
18751 PRECURSORMZ: 229.10765
18752 PRECURSORTYPE: [M]+
18753 IONMODE: Positive
18754 SPECTRUMTYPE: Centroid
18755 FORMULA: C9H16ClN5
18756 INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N
18757 INCHI:
18758 SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
18759 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18760 COLLISIONENERGY: 70eV
18761 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18762 INSTRUMENTTYPE: GC-EI-Orbitrap
18763 IONIZATION: EI+
18764 LICENSE: CC BY-NC
18765 COMMENT:
18766 Num Peaks: 45
18767 71.06 2574508
18768 79.00536 1694110 "Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True"
18769 83.05996 9996581 "Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
18770 86.97405 2458024 "Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True"
18771 90.01009 1268912 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN"
18772 91.00533 5081380 "Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True"
18773 93.01916 4409833 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
18774 96.05514 11182075 "Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
18775 99.53018 7325372
18776 100.52873 2287886
18777 104.00047 17744846
18778 105.02094 1096196 "Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True"
18779 105.99753 5459552
18780 110.04558 6878760 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5"
18781 119.03646 6373704 "Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True"
18782 121.03348 2363708
18783 130.00345 1933466
18784 132.03163 15404442
18785 134.02866 4431906
18786 136.08624 7350887 "Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3"
18787 137.06886 2657750
18788 138.07669 28113208
18789 139.08002 1546901
18790 145.01421 7832122
18791 146.022 2180159
18792 147.01122 2325250
18793 158.02191 12520288
18794 160.01894 3491026
18795 172.03749 22085118
18796 173.0453 46127464
18797 174.03453 15223663
18798 175.0423 14816009
18799 176.05003 2875172
18800 178.1077 3732423
18801 186.05302 2237421
18802 187.06079 2053570
18803 197.05772 1530968 "Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4"
18804 212.06866 2628386 "Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5"
18805 214.08423 106836840
18806 215.08742 10030403
18807 216.08122 33948564
18808 217.08455 3361684
18809 229.10765 13517656
18810 230.11087 1502857
18811 231.10472 4342840
18812
18813 NAME: Trifluralin
18814 SCANNUMBER: -1
18815 RETENTIONTIME: -1
18816 RETENTIONINDEX: 1666.2
18817 PRECURSORMZ: 335.10678
18818 PRECURSORTYPE: [M]+
18819 IONMODE: Positive
18820 SPECTRUMTYPE: Centroid
18821 FORMULA: C13H16F3N3O4
18822 INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
18823 INCHI:
18824 SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
18825 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18826 COLLISIONENERGY: 70eV
18827 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18828 INSTRUMENTTYPE: GC-EI-Orbitrap
18829 IONIZATION: EI+
18830 LICENSE: CC BY-NC
18831 COMMENT:
18832 Num Peaks: 66
18833 75.00368 1780017 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
18834 105.04421 6215666 "Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2"
18835 123.00341 2359458 "Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2"
18836 125.01909 4473420 "Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2"
18837 126.01432 4692460 "Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N"
18838 127.02215 3222447 "Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3"
18839 130.06448 2068956 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N"
18840 131.00964 3356674 "Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3"
18841 132.01743 1741102 "Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O"
18842 133.02527 2678984 "Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3"
18843 139.022 1886608 "Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3"
18844 140.02988 4014939 "Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N"
18845 141.02513 3384482 "Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2"
18846 143.00952 3469162 "Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4"
18847 144.01735 1725840 "Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O"
18848 145.02516 9547131 "Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4"
18849 146.02037 2666751 "Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4"
18850 147.02826 1679734 "Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3"
18851 148.03595 3371607 "Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4"
18852 151.03455 2908135 "Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2"
18853 152.02977 2116175 "Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N"
18854 153.02501 3169999 "Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2"
18855 158.02034 3426164 "Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4"
18856 159.02812 8259080 "Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3"
18857 160.03592 10879528 "Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4"
18858 161.01994 2172381 "Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2"
18859 166.04541 2846394 "Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N"
18860 171.01547 3008391 "Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2"
18861 172.03584 5619329 "Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4"
18862 173.03111 4059855 "Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2"
18863 174.01517 4747622
18864 176.03076 3080337
18865 185.04366 2044199 "Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3"
18866 186.03886 6180188 "Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3"
18867 187.04658 5412949 "Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2"
18868 188.01807 7202588 "Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4"
18869 189.02586 4436715 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
18870 190.03371 2237859 "Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4"
18871 198.05138 4117907 "Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4"
18872 199.04669 2982827 "Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2"
18873 200.05443 2274018 "Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3"
18874 201.02588 3991150 "Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2"
18875 202.03369 9292457 "Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4"
18876 206.02864 21375318
18877 207.03156 1787997
18878 212.06694 3459441 "Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4"
18879 213.06227 3684944 "Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2"
18880 214.07011 4170270 "Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2"
18881 217.00812 2440330
18882 218.02858 2231219 "Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4"
18883 219.02385 1693582
18884 231.02382 1947284 "Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2"
18885 232.03162 6977626 "Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O"
18886 234.01092 2792672
18887 248.02641 25813254
18888 249.02985 2369235
18889 260.06287 5448901 "Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True"
18890 264.02127 164187104
18891 265.02472 14900002
18892 274.06201 4129358
18893 290.07318 19677018
18894 291.07675 2160552
18895 306.06787 107158808
18896 307.07153 12362124
18897 316.10846 6390679
18898 318.10409 7754021
18899
18900
18901 NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether
18902 SCANNUMBER: -1
18903 RETENTIONTIME: -1
18904 RETENTIONINDEX: 3206.1
18905 PRECURSORMZ: 722.44855
18906 PRECURSORTYPE: [M]+
18907 IONMODE: Positive
18908 SPECTRUMTYPE: Centroid
18909 FORMULA: C12H3Br7O
18910 INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N
18911 INCHI:
18912 SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br
18913 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
18914 COLLISIONENERGY: 70eV
18915 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
18916 INSTRUMENTTYPE: GC-EI-Orbitrap
18917 IONIZATION: EI+
18918 LICENSE: CC BY-NC
18919 COMMENT:
18920 Num Peaks: 186
18921 70.07772 97814
18922 73.04681 116850
18923 74.01511 420828 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
18924 79.05424 181748
18925 79.92562 133326
18926 80.91579 82129
18927 81.06991 192909
18928 83.08553 141527
18929 91.05427 88543
18930 93.06995 111120
18931 94.04136 416238
18932 95.08556 398677
18933 97.10121 94033
18934 106.94914 79645 "Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br"
18935 107.08553 124166
18936 109.10121 200782
18937 110.10902 60809
18938 117.92353 81325
18939 122.10895 71703
18940 123.1168 125852
18941 127.92551 61422
18942 129.92368 54293
18943 131.08554 52443
18944 133.01353 71766
18945 134.01504 140922
18946 135.02287 466521 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
18947 135.06241 484390
18948 135.11681 123155
18949 136.03064 67494
18950 137.13246 72865
18951 138.91777 54909 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
18952 139.92558 450553
18953 140.93338 753189 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
18954 141.92352 458999
18955 142.93137 694756
18956 146.42938 117810
18957 147.42844 220433
18958 148.42734 103981
18959 149.13245 53978
18960 151.92557 768733
18961 152.93333 481081 "Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br"
18962 153.92346 759241
18963 154.93121 447086
18964 163.14807 140901
18965 177.16362 65573
18966 186.88763 192806
18967 187.38286 102904
18968 187.88654 198484
18969 188.88574 58292
18970 191.17931 387827
18971 192.18256 67413
18972 194.84384 106054 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
18973 196.84192 239398
18974 198.87511 86566
18975 199.8859 81764
18976 200.88492 242698
18977 201.88406 237955
18978 202.87112 70413
18979 212.9334 112619 "Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br"
18980 213.94139 154689
18981 214.93123 251447
18982 215.9393 131389
18983 216.94693 96146
18984 218.84386 628373 "Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2"
18985 219.21075 143519
18986 219.83386 107471
18987 220.84186 1180261
18988 221.84976 176861
18989 222.83977 603105 "Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O"
18990 223.8475 66007
18991 225.34784 130038
18992 226.34676 452358
18993 227.34573 649654
18994 227.84738 80613
18995 228.34474 463156
18996 229.34352 91356
18997 230.84392 226748 "Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True"
18998 231.85165 356952
18999 232.84189 445989
19000 233.84985 666500
19001 234.83978 233373 "Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O"
19002 235.84786 340794
19003 239.84938 59582
19004 240.84813 219663
19005 241.847 312711
19006 242.84613 187070
19007 247.8468 93674
19008 249.84453 207846
19009 251.84241 99187
19010 278.8045 255831
19011 279.80344 1184491
19012 280.30508 129589
19013 280.80243 2298515
19014 281.05112 68726
19015 281.30402 280751
19016 281.80136 2242036
19017 282.30307 309057
19018 282.80032 1131433
19019 283.30206 137982
19020 283.79938 193191
19021 292.85962 632442 "Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2"
19022 293.86298 62728
19023 294.85736 1246264
19024 295.85986 127518
19025 296.85544 602562 "Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O"
19026 297.76215 56935
19027 297.85892 55342
19028 298.76974 183557 "Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3"
19029 299.06158 96576
19030 299.76034 190050
19031 300.768 543008
19032 301.75815 154299
19033 302.76602 554040 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
19034 304.76364 177314
19035 309.76193 131906
19036 311.76013 398528
19037 313.75815 406842
19038 315.75616 118623
19039 321.86166 65378
19040 322.85196 120264
19041 323.86072 123406
19042 327.75513 197680
19043 329.75284 194351
19044 331.75076 62666
19045 340.77368 65778
19046 371.77737 64687
19047 372.76846 194956
19048 373.77566 229203
19049 374.78332 316834
19050 375.7738 243670
19051 376.68036 137927 "Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4"
19052 376.78134 200844
19053 377.77222 85855
19054 378.67859 483836
19055 380.67654 768383 "Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O"
19056 382.67444 475585
19057 384.6731 124007
19058 399.77286 312988
19059 401.77072 960695
19060 402.77405 138740
19061 403.76883 1086144
19062 404.77231 141772
19063 405.76651 436582
19064 408.6713 74051
19065 450.69574 161552 "Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4"
19066 452.69418 615673
19067 453.69635 65848
19068 454.69214 964950 "Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O"
19069 455.69608 120113
19070 456.69009 615646
19071 457.69345 73363
19072 458.6879 170862
19073 479.69876 211183
19074 480.68845 174936
19075 481.69681 768616
19076 482.68512 284477
19077 483.69464 1045053
19078 484.68134 245527
19079 485.69275 709496
19080 486.69647 69254
19081 487.69134 149664
19082 557.6106 539208
19083 558.61359 61518
19084 559.60846 2704436
19085 560.61188 330614
19086 561.60644 5115266
19087 562.60986 668100
19088 563.60431 4929560
19089 564.60785 647484
19090 565.6023 2279009
19091 566.60571 325662
19092 567.59992 438809
19093 568.60358 53864
19094 641.53796 132517
19095 643.53394 175512
19096 645.53296 127262
19097 717.44922 223563
19098 719.44641 679269
19099 720.44904 87077
19100 721.44446 1129900
19101 722.44855 136468
19102 723.4422 1052584
19103 724.44501 150739
19104 725.44025 608927
19105 726.44202 63366
19106 727.43866 150476
19107
19108
19109 NAME: 2-Chlorobiphenyl
19110 SCANNUMBER: -1
19111 RETENTIONTIME: -1
19112 RETENTIONINDEX: 1463
19113 PRECURSORMZ: 188.0363
19114 PRECURSORTYPE: [M]+
19115 IONMODE: Positive
19116 SPECTRUMTYPE: Centroid
19117 FORMULA: C12H9Cl
19118 INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N
19119 INCHI:
19120 SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl
19121 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19122 COLLISIONENERGY: 70eV
19123 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19124 INSTRUMENTTYPE: GC-EI-Orbitrap
19125 IONIZATION: EI+
19126 LICENSE: CC BY-NC
19127 COMMENT:
19128 Num Peaks: 34
19129 74.01419 533417
19130 75.02203 943321
19131 76.02983 2505350
19132 76.5315 346466
19133 77.03763 401633
19134 79.92464 297604
19135 81.92258 303472
19136 86.01405 423348 "Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2"
19137 87.0219 741412 "Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3"
19138 91.05313 282116 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7"
19139 94.04018 3602299
19140 98.01392 570231
19141 99.02173 528684 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
19142 102.04517 334781 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
19143 113.03716 330504 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
19144 114.04501 269649
19145 125.03702 397016 "Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5"
19146 126.04483 1534786
19147 127.05261 538298 "Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7"
19148 149.02144 331854
19149 150.04451 2104637
19150 151.05228 3215919 "Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7"
19151 152.06006 15521917
19152 153.06779 6803167
19153 154.07115 753818
19154 155.05835 304006
19155 169.06259 735672
19156 179.05808 862536
19157 187.02858 289154 "Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl"
19158 188.03628 26481920
19159 189.03957 3423899
19160 190.0332 8676665
19161 191.03659 1108235
19162 281.04761 453836
19163
19164 NAME: 2,3-Dichlorobiphenyl
19165 SCANNUMBER: -1
19166 RETENTIONTIME: -1
19167 RETENTIONINDEX: 1668.2
19168 PRECURSORMZ: 221.9986
19169 PRECURSORTYPE: [M]+
19170 IONMODE: Positive
19171 SPECTRUMTYPE: Centroid
19172 FORMULA: C12H8Cl2
19173 INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N
19174 INCHI:
19175 SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl
19176 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19177 COLLISIONENERGY: 70eV
19178 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19179 INSTRUMENTTYPE: GC-EI-Orbitrap
19180 IONIZATION: EI+
19181 LICENSE: CC BY-NC
19182 COMMENT:
19183 Num Peaks: 43
19184 71.08518 268962
19185 74.01475 590407 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
19186 75.02258 1681216 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
19187 76.03039 1078876 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
19188 77.03818 246443
19189 79.92522 393152
19190 80.00307 336619
19191 81.92318 472293
19192 84.98355 466105 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
19193 85.10076 243229
19194 86.01467 616139 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19195 87.02253 623974 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
19196 89.52952 565085
19197 93.01086 2930400
19198 93.51254 337239
19199 94.00937 940022
19200 96.98356 243908 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
19201 98.01463 1002304
19202 99.02244 1019980 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
19203 102.04589 264631 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6"
19204 111.02235 590826 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
19205 113.03796 346184 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5"
19206 122.0145 254173
19207 123.02226 320284 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
19208 125.03793 442830 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
19209 126.04575 1181286
19210 149.02257 556672
19211 150.04558 4093446
19212 151.05334 3083610
19213 152.06114 17103588
19214 153.0645 1867037
19215 169.06381 645588
19216 179.05934 791575
19217 186.02202 2239139
19218 187.02982 1409602
19219 188.01904 840718
19220 189.02684 410334
19221 207.03124 252990
19222 221.99858 24157000
19223 223.00188 2961819
19224 223.99553 15726746
19225 224.99886 1559392
19226 225.99255 2563470
19227
19228 NAME: 2,2',5-Trichlorobiphenyl
19229 SCANNUMBER: -1
19230 RETENTIONTIME: -1
19231 RETENTIONINDEX: 1753.3
19232 PRECURSORMZ: 255.95943
19233 PRECURSORTYPE: [M]+
19234 IONMODE: Positive
19235 SPECTRUMTYPE: Centroid
19236 FORMULA: C12H7Cl3
19237 INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N
19238 INCHI:
19239 SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl
19240 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19241 COLLISIONENERGY: 70eV
19242 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19243 INSTRUMENTTYPE: GC-EI-Orbitrap
19244 IONIZATION: EI+
19245 LICENSE: CC BY-NC
19246 COMMENT:
19247 Num Peaks: 58
19248 74.01473 698100
19249 75.02258 1941166 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
19250 75.52422 192835
19251 79.92522 359834
19252 80.00307 279090
19253 81.92317 399081
19254 85.00689 447730 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
19255 86.01466 545204 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19256 87.02254 452181 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
19257 89.52946 220129
19258 92.00301 737016
19259 93.01086 3174334
19260 93.51252 391095
19261 94.00938 897673
19262 96.98351 471628 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
19263 98.01463 1174935
19264 99.02243 1175632 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
19265 106.50992 414186
19266 108.98346 260083 "Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
19267 109.99125 1987762
19268 110.49288 372671
19269 110.98973 1500532
19270 111.02236 377739 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
19271 111.49136 237804
19272 111.98829 208536
19273 122.01444 458058
19274 123.02227 760680 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
19275 124.03013 345115
19276 125.03793 528217 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
19277 127.97947 415672
19278 128.97792 368087
19279 136.00671 185564
19280 149.03777 882586 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
19281 150.04553 5257708
19282 151.05328 2929650 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
19283 152.05661 294128
19284 160.00652 342816
19285 169.06383 433735
19286 179.0593 542528
19287 184.00639 307333
19288 185.01408 353085
19289 186.022 17766624
19290 187.02533 2282768
19291 188.01901 5770607
19292 189.02237 683607
19293 219.98288 613893
19294 220.99075 8372300
19295 221.99403 1479334
19296 222.98776 5499068
19297 223.99107 755122
19298 224.98479 904449
19299 255.95943 13463077
19300 256.96277 1702580
19301 257.95645 12969940
19302 258.95987 1639102
19303 259.95346 4283280
19304 260.95688 517672
19305 261.95062 448898
19306
19307 NAME: 2,4',5-Trichlorobiphenyl
19308 SCANNUMBER: -1
19309 RETENTIONTIME: -1
19310 RETENTIONINDEX: 1846.2
19311 PRECURSORMZ: 255.9595
19312 PRECURSORTYPE: [M]+
19313 IONMODE: Positive
19314 SPECTRUMTYPE: Centroid
19315 FORMULA: C12H7Cl3
19316 INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N
19317 INCHI:
19318 SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl
19319 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19320 COLLISIONENERGY: 70eV
19321 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19322 INSTRUMENTTYPE: GC-EI-Orbitrap
19323 IONIZATION: EI+
19324 LICENSE: CC BY-NC
19325 COMMENT:
19326 Num Peaks: 50
19327 74.01473 800654
19328 75.02258 1978542 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
19329 79.92521 332985
19330 80.00304 261413
19331 81.92317 358491
19332 85.00687 349108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
19333 86.01469 555181 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19334 87.02253 477938 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
19335 92.00301 865518
19336 93.01085 2979146
19337 93.51255 333073
19338 94.00935 898327
19339 96.9835 483511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
19340 98.01463 1144045
19341 99.02244 1102183 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
19342 106.5099 439622
19343 108.98335 257970
19344 109.99123 1988575
19345 110.4929 367927
19346 110.98973 1561575
19347 122.01446 377925
19348 123.02228 703266 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
19349 124.03014 373989
19350 125.03794 507334 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5"
19351 127.97944 483873
19352 128.97795 511451
19353 136.00678 250303
19354 150.04555 5197884
19355 151.05333 2833962 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7"
19356 152.05667 265904
19357 160.00655 428044
19358 169.06383 405328
19359 179.0594 535093
19360 184.00639 364102
19361 185.01428 486235
19362 186.022 14344904
19363 187.02531 1947410
19364 188.019 4637896
19365 189.02234 578939
19366 219.98291 929371
19367 220.99095 630096 "Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True"
19368 221.98 631869
19369 222.9881 386702
19370 255.95947 24666394
19371 256.9628 3082541
19372 257.95642 24245546
19373 258.95981 3165135
19374 259.95346 7930494
19375 260.95685 878036
19376 261.95056 901455
19377
19378 NAME: 2,2',3,5'-Tetrachlorobiphenyl
19379 SCANNUMBER: -1
19380 RETENTIONTIME: -1
19381 RETENTIONINDEX: 1962.9
19382 PRECURSORMZ: 289.92108
19383 PRECURSORTYPE: [M]+
19384 IONMODE: Positive
19385 SPECTRUMTYPE: Centroid
19386 FORMULA: C12H6Cl4
19387 INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N
19388 INCHI:
19389 SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl
19390 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19391 COLLISIONENERGY: 70eV
19392 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19393 INSTRUMENTTYPE: GC-EI-Orbitrap
19394 IONIZATION: EI+
19395 LICENSE: CC BY-NC
19396 COMMENT:
19397 Num Peaks: 81
19398 73.51101 142303
19399 74.01492 724524 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
19400 75.02277 818142 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
19401 79.92543 209273
19402 83.97596 254436
19403 85.0071 520754 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
19404 86.01489 383943 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19405 87.02274 339438 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
19406 92.00324 2230809
19407 92.50491 374855
19408 93.0018 790784
19409 96.98377 550081 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
19410 98.01488 1229319
19411 99.0227 992753 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
19412 106.51019 278562
19413 107.97586 168416
19414 108.98372 719188 "Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
19415 109.99153 3239478
19416 110.49319 399941
19417 110.99003 1828994
19418 111.02264 227780 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
19419 111.49168 254298
19420 111.98856 315403
19421 120.96438 189954
19422 121.0645 202745
19423 122.01477 634872
19424 123.02258 932459 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
19425 124.03044 320062
19426 126.97197 1014482
19427 127.4759 282399
19428 127.97049 972350
19429 128.47436 331124
19430 128.96898 363425
19431 132.98355 198505 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
19432 133.99139 172276
19433 135.0226 259461 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
19434 144.96024 481200 "Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
19435 145.95876 597010
19436 146.01471 200768
19437 146.95718 364240
19438 147.02243 623489 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
19439 148.03024 334496
19440 149.03812 727570 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
19441 150.04593 3986756
19442 151.04927 446630
19443 158.99902 215793 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl"
19444 160.00693 156295
19445 169.96794 193315
19446 182.99895 167833 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
19447 184.00685 1861817
19448 185.0146 1289750 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
19449 186.00389 740871
19450 187.01161 383634
19451 193.96785 254275
19452 195.96487 148442
19453 203.02521 299804
19454 207.03175 238738
19455 213.02081 359956
19456 218.97575 171398 "Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
19457 219.98349 14036612
19458 220.98682 1925087
19459 221.98047 8963622
19460 222.98381 1199525
19461 223.97754 1563322
19462 224.98106 153684
19463 253.94441 351172
19464 254.95229 7903185 "Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
19465 255.95554 1315954
19466 256.94931 7101440
19467 257.95252 1068678
19468 258.94644 2237486
19469 259.9494 226019
19470 260.94354 183502
19471 289.92108 10979791 "Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False"
19472 290.92441 1450023
19473 291.91809 13897702
19474 292.92145 1823634
19475 293.9151 6759612
19476 294.91834 906188
19477 295.91202 1424174
19478 296.91538 172025
19479
19480 NAME: 2,3',4,4'-Tetrachlorobiphenyl
19481 SCANNUMBER: -1
19482 RETENTIONTIME: -1
19483 RETENTIONINDEX: 2053
19484 PRECURSORMZ: 289.92032
19485 PRECURSORTYPE: [M]+
19486 IONMODE: Positive
19487 SPECTRUMTYPE: Centroid
19488 FORMULA: C12H6Cl4
19489 INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N
19490 INCHI:
19491 SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl
19492 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19493 COLLISIONENERGY: 70eV
19494 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19495 INSTRUMENTTYPE: GC-EI-Orbitrap
19496 IONIZATION: EI+
19497 LICENSE: CC BY-NC
19498 COMMENT:
19499 Num Peaks: 63
19500 74.01472 759782 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
19501 75.02257 815961 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
19502 79.92521 501562
19503 81.92316 550676
19504 83.97572 272618
19505 84.98354 480060 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
19506 86.01467 488527 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19507 87.02251 331956 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
19508 92.00299 2372045
19509 92.50468 352514
19510 93.00156 798398
19511 96.98348 504122 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
19512 98.01462 1119916
19513 99.02242 1043145 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
19514 108.98341 718757
19515 109.99123 3077997
19516 110.49287 384053
19517 110.98972 1869323
19518 111.98826 300586
19519 122.01444 531434
19520 123.02226 799142 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
19521 124.03014 276124
19522 126.97161 1067457
19523 127.47557 371123
19524 127.97012 1056140
19525 128.47406 342455
19526 128.96864 347338
19527 135.02228 288019 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
19528 144.95984 505584
19529 145.95836 567832
19530 146.95686 415182
19531 147.02208 653545 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
19532 148.02983 345861
19533 149.03774 1235591 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
19534 150.04553 3486860
19535 151.04884 390748
19536 169.9675 466282
19537 171.96455 294304
19538 184.00636 2128566
19539 185.01421 1194212 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl"
19540 186.00339 819294
19541 187.01115 359814
19542 193.96738 260768
19543 203.02473 269819
19544 207.0312 260920
19545 213.02023 328273
19546 219.98288 11055293
19547 220.98624 1584601
19548 221.97989 7185202
19549 222.98323 912111
19550 223.97691 1194712
19551 253.94373 568979
19552 254.9521 348957
19553 255.94086 582666
19554 256.94925 351922
19555 289.92032 19992814
19556 290.92371 2571285
19557 291.9173 25831694
19558 292.92059 3338852
19559 293.91428 12615353
19560 294.91745 1666443
19561 295.91119 2720361
19562 296.91449 362984
19563
19564 NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl
19565 SCANNUMBER: -1
19566 RETENTIONTIME: -1
19567 RETENTIONINDEX: 2394.2
19568 PRECURSORMZ: 391.80286
19569 PRECURSORTYPE: [M]+
19570 IONMODE: Positive
19571 SPECTRUMTYPE: Centroid
19572 FORMULA: C12H3Cl7
19573 INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N
19574 INCHI:
19575 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
19576 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19577 COLLISIONENERGY: 70eV
19578 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19579 INSTRUMENTTYPE: GC-EI-Orbitrap
19580 IONIZATION: EI+
19581 LICENSE: CC BY-NC
19582 COMMENT:
19583 Num Peaks: 128
19584 72.08852 201930
19585 73.02805 284941
19586 79.92522 438784
19587 83.97569 286591
19588 85.02804 322933
19589 85.10076 554299
19590 86.01465 238814 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19591 89.98734 320235
19592 90.49128 431437
19593 90.99515 301618
19594 91.48975 134384
19595 94.96787 248983 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
19596 95.97566 139345
19597 97.00676 191623 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
19598 98.01463 413426
19599 99.04359 227869
19600 100.05137 255527
19601 106.94436 240643 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
19602 107.47171 227653
19603 107.97553 735283
19604 108.47022 453778
19605 108.94153 405658
19606 109.00674 398084 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
19607 110.01454 398296
19608 112.0468 281458
19609 113.0227 842636
19610 117.93652 136773
19611 119.97539 334281
19612 120.96419 262408
19613 122.01441 430775
19614 125.45991 299064
19615 125.96382 1815793
19616 126.45847 343328
19617 126.96233 1794529
19618 127.46404 139906
19619 127.96084 532651
19620 130.94418 205038 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
19621 131.97543 708965
19622 132.94127 342007
19623 133.01283 211407
19624 133.97247 221444
19625 142.9442 838819
19626 143.44818 194114
19627 143.94269 1105827
19628 143.97528 306172
19629 144.44701 199003
19630 144.94116 714365
19631 144.98323 174661 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
19632 146.01428 272123
19633 148.0677 169500
19634 155.97513 226418
19635 157.12132 269727
19636 160.93242 2341094
19637 161.43411 328237
19638 161.93092 3752989
19639 162.43269 356110
19640 162.92943 2379199
19641 163.43108 162382
19642 163.92793 835256
19643 166.94411 154478 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
19644 178.4169 208524
19645 178.91133 306372
19646 179.41559 281967
19647 179.9098 265698
19648 179.97514 247666
19649 180.41417 264679
19650 180.98315 375808 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
19651 181.41223 152005
19652 181.99069 190295
19653 183.98775 272950
19654 191.95164 200456
19655 195.90106 459831
19656 196.89958 890917
19657 197.40108 145045
19658 197.8981 916404
19659 198.8965 361394
19660 199.89504 144184
19661 207.03114 369551
19662 214.92053 153457 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
19663 215.95163 695389
19664 216.95967 743588 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
19665 217.9487 542218
19666 218.95664 418495
19667 219.94554 128950
19668 239.88622 145745
19669 250.92084 130193 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
19670 251.92813 4029834
19671 252.93138 746400
19672 253.92514 3919401
19673 254.92844 513169
19674 255.92226 1258472
19675 256.92569 153931
19676 261.88882 150043
19677 263.88599 175484
19678 273.84711 130049
19679 285.8891 606047
19680 286.89694 878212 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
19681 287.88602 755911
19682 288.8941 632162
19683 290.89102 486742
19684 321.86533 7858769
19685 322.86871 988244
19686 323.8623 12660539
19687 324.86554 1657437
19688 325.85934 7296839
19689 326.86261 995616
19690 327.85635 2465626
19691 328.85919 319403
19692 329.85333 388814
19693 356.83404 2286722
19694 357.83737 447865
19695 358.83102 5390310
19696 359.83414 657417
19697 360.82806 4199480
19698 361.83139 569049
19699 362.82504 1804370
19700 364.82205 417081
19701 391.80286 5619000
19702 392.80615 752533
19703 393.79974 12035656
19704 394.80307 1579663
19705 395.79675 11249869
19706 396.80011 1465218
19707 397.79373 6257266
19708 398.79715 768263
19709 399.7908 1981634
19710 400.79437 286563
19711 401.78775 270552
19712
19713 NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl
19714 SCANNUMBER: -1
19715 RETENTIONTIME: -1
19716 RETENTIONINDEX: 2386
19717 PRECURSORMZ: 391.80396
19718 PRECURSORTYPE: [M]+
19719 IONMODE: Positive
19720 SPECTRUMTYPE: Centroid
19721 FORMULA: C12H3Cl7
19722 INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N
19723 INCHI:
19724 SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl
19725 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19726 COLLISIONENERGY: 70eV
19727 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19728 INSTRUMENTTYPE: GC-EI-Orbitrap
19729 IONIZATION: EI+
19730 LICENSE: CC BY-NC
19731 COMMENT:
19732 Num Peaks: 130
19733 73.0071 322859 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
19734 79.92542 269887
19735 81.92338 222556
19736 83.97598 291019
19737 85.00708 309259 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
19738 86.01491 210657 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19739 89.98759 309280
19740 90.49154 467081
19741 90.98609 310809
19742 91.49001 166132
19743 95.97588 238066
19744 97.007 206689 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
19745 98.01488 409554
19746 106.94881 215407
19747 107.47194 229112
19748 107.97583 693109
19749 108.47972 444869
19750 108.94675 407505
19751 109.00702 687480 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
19752 109.47822 152576
19753 110.0148 418597
19754 117.93694 132204
19755 119.97583 207410
19756 119.99907 358333 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
19757 121.00685 210373 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
19758 121.06448 190714
19759 122.01478 383444
19760 125.46022 311765
19761 125.96413 1644150
19762 126.45875 511513
19763 126.96263 1563124
19764 127.46429 300072
19765 127.96116 494481
19766 130.94469 187478 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
19767 131.97577 681470
19768 132.98355 377368 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
19769 133.97276 243641
19770 141.93675 129882
19771 142.9446 857434 "Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
19772 143.44617 151943
19773 143.9431 1166942
19774 143.97571 250298
19775 144.44754 197081
19776 144.94161 670219
19777 144.98344 206781 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
19778 145.9402 127152
19779 146.01463 732448
19780 147.02251 282721 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
19781 155.97563 229639
19782 156.98332 152240 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
19783 160.93283 2120012
19784 161.43451 302834
19785 161.93132 3607542
19786 162.433 504291
19787 162.92986 2364636
19788 163.43146 293961
19789 163.92834 698342
19790 166.94434 157021 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
19791 167.95226 159201
19792 178.41724 276576
19793 178.91167 204437
19794 179.41571 525479
19795 179.91028 272021
19796 179.97551 511349
19797 180.41423 442897
19798 180.90883 140345
19799 180.98338 336475 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
19800 181.4128 182238
19801 181.99114 883569
19802 182.99475 206876
19803 183.9882 245579
19804 191.95219 229482
19805 195.90166 330376
19806 196.90008 865800
19807 197.89862 786174
19808 198.89722 395973
19809 204.91814 144351
19810 207.03175 128561
19811 215.95221 617511
19812 216.9602 670313 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
19813 217.94925 517172
19814 218.95732 388346
19815 237.88977 156343
19816 239.8869 234757
19817 250.92111 223913 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
19818 251.92879 3606480
19819 252.93208 664077
19820 253.92581 3583471
19821 254.92909 529093
19822 255.92285 1150412
19823 256.92602 127619
19824 257.91977 140850
19825 261.88986 171743
19826 263.88681 207125
19827 273.84808 142436
19828 285.88965 527571
19829 286.8978 777748 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
19830 287.88681 744102
19831 288.89487 1070358
19832 289.88385 449680
19833 290.89194 523126
19834 321.86618 7563085
19835 322.86945 1031354
19836 323.86316 11917516
19837 324.86649 1582183
19838 325.86017 7669694
19839 326.86356 978237
19840 327.85718 2445558
19841 328.86056 317015
19842 329.85431 396702
19843 356.83499 1937815 "Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
19844 357.83844 332845
19845 358.83197 3880408
19846 359.83496 541034
19847 360.82898 2982702
19848 361.83206 372277
19849 362.82605 1303304
19850 363.82907 165468
19851 364.82309 263167
19852 391.80396 5824881 "Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False"
19853 392.80719 723496
19854 393.80078 12521001
19855 394.80411 1621834
19856 395.79773 12232942
19857 396.80115 1525921
19858 397.79477 6339693
19859 398.79822 844384
19860 399.79184 2041010
19861 400.79514 256252
19862 401.78888 370388
19863
19864 NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl
19865 SCANNUMBER: -1
19866 RETENTIONTIME: -1
19867 RETENTIONINDEX: 2566.5
19868 PRECURSORMZ: 391.80292
19869 PRECURSORTYPE: [M]+
19870 IONMODE: Positive
19871 SPECTRUMTYPE: Centroid
19872 FORMULA: C12H3Cl7
19873 INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N
19874 INCHI:
19875 SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
19876 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
19877 COLLISIONENERGY: 70eV
19878 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
19879 INSTRUMENTTYPE: GC-EI-Orbitrap
19880 IONIZATION: EI+
19881 LICENSE: CC BY-NC
19882 COMMENT:
19883 Num Peaks: 135
19884 73.00691 285267 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
19885 79.92522 497008
19886 81.92317 516408
19887 83.97575 288023
19888 85.00684 285638 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
19889 85.10076 134374
19890 86.01466 194660 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
19891 89.98741 284526
19892 90.49126 377427
19893 90.9952 250310
19894 91.48982 125661
19895 94.9679 142108 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
19896 95.93875 225991
19897 95.97567 213671
19898 97.00681 221938 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
19899 98.01462 471174
19900 106.94443 182861 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
19901 107.47167 226465
19902 107.97554 686943
19903 108.47949 358627
19904 108.94646 356383
19905 109.00666 586188 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H"
19906 109.47804 147677
19907 110.01463 341701
19908 117.93654 157827
19909 119.97557 238164
19910 119.99886 384766 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
19911 120.96418 270175
19912 121.06416 217775
19913 122.01444 268954
19914 125.4599 317580
19915 125.96382 1576365
19916 126.45844 492161
19917 126.96232 1517364
19918 127.46398 216351
19919 127.96082 457288
19920 130.94432 200222 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
19921 131.97543 588981
19922 132.98322 364435 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
19923 133.97252 197949
19924 141.93651 153522
19925 142.94424 833115
19926 143.44859 137054
19927 143.94273 1171918
19928 143.99861 257093 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
19929 144.44708 188747
19930 144.94128 705742
19931 144.98306 185243 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
19932 146.0143 596260
19933 147.02203 225600 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
19934 155.97522 253374
19935 160.93245 2127845
19936 161.43413 288869
19937 161.93094 3497294
19938 162.43262 466618
19939 162.92946 2147841
19940 163.43115 252270
19941 163.92796 699227
19942 166.94392 145780 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2"
19943 167.95177 145200
19944 168.94113 128564 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
19945 177.91284 179671
19946 178.41687 274452
19947 178.91139 329712
19948 179.41536 547349
19949 179.90987 334507
19950 179.9751 195487
19951 180.41382 470378
19952 180.91539 196699
19953 180.9829 323758 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
19954 181.41242 191591
19955 181.99069 829816
19956 182.994 197392
19957 183.98782 231997
19958 191.95175 154556
19959 195.90112 256019
19960 196.89958 540221
19961 197.89806 580010
19962 198.89671 270318
19963 202.92042 128796 "Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3"
19964 204.91768 172384
19965 207.0312 346214
19966 215.95164 574232
19967 216.95966 592125 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
19968 217.94862 432398
19969 218.95662 367994
19970 227.90952 123415
19971 237.88928 166834
19972 239.88612 210911
19973 250.92027 234171 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
19974 251.92819 3513595
19975 252.9174 221565
19976 252.9314 672425
19977 253.92517 3514910
19978 254.92836 480036
19979 255.92226 1106102
19980 256.92557 137168
19981 257.91962 137723
19982 263.88614 130720
19983 285.88907 579949
19984 286.89712 760995 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4"
19985 287.88605 807234
19986 288.8941 1029028
19987 289.88324 477468
19988 290.89124 507395
19989 292.8887 133057
19990 321.86536 7165677
19991 322.86859 965330
19992 323.86233 11521823
19993 324.86566 1547131
19994 325.85938 7550562
19995 326.86258 955355
19996 327.85648 2431073
19997 328.85962 307140
19998 329.85358 419027
19999 356.83408 2666135
20000 357.83777 425679
20001 358.83108 5071238
20002 359.8342 719705
20003 360.82809 3990439
20004 361.83142 543467
20005 362.82513 1685743
20006 363.82831 189526
20007 364.82193 409632
20008 391.80292 4714843
20009 392.80634 602778
20010 393.7998 10722646
20011 394.8031 1361180
20012 395.79675 10228078
20013 396.80014 1286333
20014 397.79379 5417086
20015 398.79718 701478
20016 399.79077 1692480
20017 400.7944 230267
20018 401.78772 325897
20019
20020 NAME: 2,2',3,4,5'-Pentachlorobiphenyl
20021 SCANNUMBER: -1
20022 RETENTIONTIME: -1
20023 RETENTIONINDEX: 2162.5
20024 PRECURSORMZ: 323.88104
20025 PRECURSORTYPE: [M]+
20026 IONMODE: Positive
20027 SPECTRUMTYPE: Centroid
20028 FORMULA: C12H5Cl5
20029 INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N
20030 INCHI:
20031 SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
20032 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20033 COLLISIONENERGY: 70eV
20034 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20035 INSTRUMENTTYPE: GC-EI-Orbitrap
20036 IONIZATION: EI+
20037 LICENSE: CC BY-NC
20038 COMMENT:
20039 Num Peaks: 87
20040 73.00693 288512 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
20041 73.51082 211726
20042 74.01473 533337 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
20043 79.92521 495254
20044 81.92317 528167
20045 83.97574 334995
20046 85.00687 404530 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
20047 86.01468 409701 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
20048 90.9952 201768
20049 91.49911 286862
20050 92.003 1452287
20051 92.50466 243689
20052 93.00156 436619
20053 95.93874 169041
20054 96.98353 394610 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
20055 98.01463 967709
20056 99.02245 577212 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
20057 107.97557 357095
20058 108.98344 1991867 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
20059 109.48507 269460
20060 109.98193 1378067
20061 110.01456 272165
20062 110.98045 389494
20063 119.99891 200158 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
20064 120.96412 187519
20065 121.06417 168772
20066 122.01445 656789
20067 123.02225 538568 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
20068 126.97162 3407082
20069 127.47333 430775
20070 127.97013 3162041
20071 128.47182 383504
20072 128.96864 949516
20073 131.97545 250042
20074 132.9832 330180 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
20075 133.99106 199168
20076 134.98027 203949
20077 143.95203 566561
20078 144.45606 266760
20079 144.95056 771588
20080 145.45454 367567
20081 145.94902 360253
20082 146.0143 374219
20083 147.0221 587840 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
20084 148.02991 516182
20085 149.03777 770669 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
20086 157.99084 230487
20087 161.94029 344433
20088 162.93877 573238
20089 163.93726 345675
20090 169.96738 190541
20091 181.99077 246401
20092 182.99858 680355 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
20093 184.00635 3980850
20094 185.00969 708350
20095 186.0034 1203015
20096 207.03125 267516
20097 217.9673 1230072
20098 218.97533 932142 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
20099 219.96436 912973
20100 220.97232 560125
20101 221.96166 181287
20102 246.98131 212844
20103 253.94379 12028852
20104 254.94708 1628610
20105 255.9408 11769573
20106 256.94415 1542635
20107 257.93787 3838435
20108 258.94125 442087
20109 259.93503 420503
20110 287.90469 198347
20111 288.91254 4963937
20112 289.91559 883121
20113 290.90948 6468896
20114 291.91269 899010
20115 292.90656 3141644
20116 293.90997 376356
20117 294.90353 673379
20118 323.88104 10230728
20119 324.88437 1268942
20120 325.87805 16493268
20121 326.88138 2086246
20122 327.87503 10541702
20123 328.87842 1348128
20124 329.87207 3328237
20125 330.87537 422695
20126 331.86911 561052
20127
20128 NAME: 2,3,3',4',6-Pentachlorobiphenyl
20129 SCANNUMBER: -1
20130 RETENTIONTIME: -1
20131 RETENTIONINDEX: 2184
20132 PRECURSORMZ: 323.88104
20133 PRECURSORTYPE: [M]+
20134 IONMODE: Positive
20135 SPECTRUMTYPE: Centroid
20136 FORMULA: C12H5Cl5
20137 INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N
20138 INCHI:
20139 SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
20140 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20141 COLLISIONENERGY: 70eV
20142 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20143 INSTRUMENTTYPE: GC-EI-Orbitrap
20144 IONIZATION: EI+
20145 LICENSE: CC BY-NC
20146 COMMENT:
20147 Num Peaks: 68
20148 74.01472 297944 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
20149 81.92318 591579
20150 83.97573 330814
20151 85.00685 329783 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
20152 85.10077 297637
20153 86.01466 384302 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
20154 91.4991 360130
20155 92.00301 940442
20156 93.00157 485347
20157 96.98351 372424 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
20158 98.01463 928159
20159 99.02244 567877 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
20160 107.97559 341825
20161 108.98342 1895866 "Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
20162 109.4851 319114
20163 109.98194 1295246
20164 110.01456 271803
20165 110.98042 297727
20166 122.01444 594083
20167 122.94332 521402
20168 123.02226 551919 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
20169 126.97163 2962211
20170 127.47337 441108
20171 127.97013 2826203
20172 128.47174 367341
20173 128.96863 650669
20174 132.98328 402256 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
20175 143.95206 423092
20176 144.45615 288851
20177 144.95053 901228
20178 146.01433 614231
20179 147.02212 649383 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
20180 148.02991 523070
20181 149.0377 814818 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5"
20182 161.94034 338904
20183 162.9388 503495
20184 163.93732 385350
20185 181.99072 361856
20186 182.9986 689003 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
20187 184.00636 3762311
20188 185.00977 703076
20189 186.00337 1203042
20190 203.92836 268284
20191 217.96728 1412510
20192 218.97531 891473 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2"
20193 219.96431 931222
20194 220.97235 476116
20195 253.94379 10444564
20196 254.9471 1250696
20197 255.94078 10392588
20198 256.94412 1338255
20199 257.93784 3296509
20200 258.94122 443299
20201 259.93497 326939
20202 287.9046 334309
20203 288.9126 599918 "Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
20204 289.90182 489206
20205 290.9097 597380
20206 292.90659 408251
20207 323.88104 15926354
20208 324.8844 2031161
20209 325.87805 25273288
20210 326.88138 3258012
20211 327.875 14903004
20212 328.87833 2057742
20213 329.87198 4895958
20214 330.87543 513702
20215 331.86902 709279
20216
20217 NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
20218 SCANNUMBER: -1
20219 RETENTIONTIME: -1
20220 RETENTIONINDEX: 2778.4
20221 PRECURSORMZ: 459.7247
20222 PRECURSORTYPE: [M]+
20223 IONMODE: Positive
20224 SPECTRUMTYPE: Centroid
20225 FORMULA: C12HCl9
20226 INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N
20227 INCHI:
20228 SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
20229 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20230 COLLISIONENERGY: 70eV
20231 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20232 INSTRUMENTTYPE: GC-EI-Orbitrap
20233 IONIZATION: EI+
20234 LICENSE: CC BY-NC
20235 COMMENT:
20236 Num Peaks: 181
20237 79.92521 395408
20238 81.92316 403842
20239 83.99908 150977 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7"
20240 89.98736 596196
20241 90.98586 166927
20242 94.96783 237907 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
20243 95.93873 203209
20244 95.96635 185941
20245 96.99328 142058
20246 106.96774 443699 "Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl"
20247 107.47163 451083
20248 107.97551 562328
20249 108.47012 231484
20250 108.94653 78339
20251 109.00679 235290 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
20252 117.93656 279233
20253 118.96775 133263 "Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl"
20254 119.9336 435798
20255 119.99883 252390 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10"
20256 124.45209 174261
20257 124.94132 365189
20258 125.45062 184586
20259 125.95449 322200
20260 126.44919 83605
20261 126.95303 113538
20262 129.93651 134921
20263 130.93501 146374
20264 130.94429 84083 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
20265 131.97539 487774
20266 133.01286 166288
20267 133.97243 87407
20268 140.90508 119560 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
20269 141.93642 477872
20270 142.44032 487362
20271 142.93497 353197
20272 142.96768 491101 "Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl"
20273 143.43881 655979
20274 143.93338 479203
20275 143.99867 764596 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12"
20276 144.43735 294684
20277 144.94147 96062
20278 145.00653 232472 "Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H"
20279 153.9362 92486
20280 155.97525 210688
20281 159.42072 113236
20282 159.92461 1191481
20283 160.41928 313193
20284 160.92313 2059009
20285 161.42488 365850
20286 161.92166 1297776
20287 162.4234 182401
20288 162.92013 436405
20289 163.91864 76515
20290 165.93625 279391
20291 166.90208 149261
20292 167.93326 243128
20293 168.92986 83751
20294 176.90504 216033
20295 177.4092 119729
20296 177.90356 413679
20297 178.40742 262010
20298 178.90202 378217
20299 179.40619 209122
20300 179.90057 231359
20301 179.97505 825936
20302 180.40469 88201
20303 180.97873 99610
20304 181.97214 189775
20305 189.93607 161418
20306 190.99998 92151
20307 191.93309 116167
20308 194.89326 1358496
20309 195.39479 164963
20310 195.89175 3035174
20311 196.39339 405196
20312 196.89026 2992800
20313 197.39191 384421
20314 197.88876 1511830
20315 198.39038 208587
20316 198.88725 507792
20317 201.91264 138934
20318 203.90984 101011
20319 207.03124 427451
20320 212.37762 182273
20321 213.37613 411082
20322 213.87074 125398
20323 213.93594 251077
20324 214.37466 514996
20325 214.94398 208662 "Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2"
20326 215.37314 311743
20327 215.93321 144659
20328 216.3718 128948
20329 216.94086 129092
20330 225.91258 122939
20331 227.9097 125494
20332 229.86206 264684
20333 230.8605 672488
20334 231.3622 83814
20335 231.85899 852390
20336 232.36073 100055
20337 232.85762 677723
20338 233.35907 93624
20339 233.85597 312405
20340 234.85461 93871
20341 236.88147 84980 "Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4"
20342 238.87842 111792
20343 248.88124 124967 "Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4"
20344 249.91249 1256334
20345 250.91571 324066
20346 251.90955 1262636
20347 252.91272 214829
20348 253.90642 382114
20349 261.87048 96515
20350 271.85025 81517
20351 272.88098 134276 "Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4"
20352 273.84698 127246
20353 274.87854 138663
20354 275.84421 107174
20355 281.04974 84050
20356 283.87344 233812
20357 284.88138 454883 "Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4"
20358 285.87042 329007
20359 286.87833 570607
20360 287.86795 202522
20361 288.87555 277174
20362 295.85022 79053
20363 297.8468 115259
20364 299.84402 77389
20365 319.84967 2687634
20366 320.85297 405310
20367 321.84674 4375286
20368 322.84992 620271
20369 323.84375 2861986
20370 324.84692 377361
20371 325.84079 936181
20372 326.84433 124407
20373 327.83814 165835
20374 353.81024 98094
20375 354.81815 506539 "Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6"
20376 355.80759 258985
20377 356.8154 972586
20378 357.81879 295314
20379 358.8125 786216
20380 359.8175 191268
20381 360.80966 338512
20382 362.80679 84819
20383 389.7872 2995297
20384 390.7905 389706
20385 391.78421 6729092
20386 392.78748 895309
20387 393.7811 6382146
20388 394.78433 803429
20389 395.77811 3370432
20390 396.78156 446649
20391 397.77512 1075972
20392 398.77896 133972
20393 399.77212 205366
20394 424.75592 1107369
20395 425.75916 170654
20396 426.75262 2851357
20397 427.75668 418277
20398 428.74972 3175617
20399 429.75369 462939
20400 430.74664 2026972
20401 431.75064 277446
20402 432.74359 833024
20403 433.74704 111993
20404 434.73996 205660
20405 459.7247 2095029 "Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False"
20406 460.72781 268097
20407 461.72162 5972664
20408 462.72501 762190
20409 463.71823 7586878
20410 464.72159 965879
20411 465.71521 5567532
20412 466.71857 694389
20413 467.71216 2671020
20414 468.71552 345326
20415 469.70929 841394
20416 470.71298 101467
20417 471.70606 147213
20418
20419 NAME: 2,2',3,5,5',6-Hexachlorobiphenyl
20420 SCANNUMBER: -1
20421 RETENTIONTIME: -1
20422 RETENTIONINDEX: 2211.2
20423 PRECURSORMZ: 357.84189
20424 PRECURSORTYPE: [M]+
20425 IONMODE: Positive
20426 SPECTRUMTYPE: Centroid
20427 FORMULA: C12H4Cl6
20428 INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N
20429 INCHI:
20430 SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl
20431 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20432 COLLISIONENERGY: 70eV
20433 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20434 INSTRUMENTTYPE: GC-EI-Orbitrap
20435 IONIZATION: EI+
20436 LICENSE: CC BY-NC
20437 COMMENT:
20438 Num Peaks: 112
20439 73.00692 366858 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
20440 73.5108 203769
20441 74.01473 234622 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
20442 79.92521 534792
20443 81.92317 576629
20444 83.97575 269067
20445 85.00686 377975 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
20446 86.01465 270486 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
20447 90.49132 334358
20448 90.99519 297204
20449 91.49898 275205
20450 95.93881 223453
20451 97.00674 259553 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H"
20452 98.01462 726301
20453 99.02241 149691 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
20454 107.97556 529962
20455 108.47948 276682
20456 108.98341 2120905
20457 109.48506 367643
20458 109.98193 1358503
20459 110.98039 274896
20460 119.97553 322065
20461 120.96414 233298
20462 121.06416 226840
20463 122.01446 650549
20464 122.94332 194606
20465 123.0222 192029 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
20466 125.96381 1099548
20467 126.46543 276276
20468 126.96233 1080604
20469 127.46389 234522
20470 127.96082 294848
20471 130.9444 142052 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
20472 131.97543 524536
20473 132.98334 407382 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
20474 133.97246 207550
20475 134.98021 167714
20476 142.94417 171968 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2"
20477 143.95206 3021386
20478 144.45366 375907
20479 144.95053 3823782
20480 144.98335 172699 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
20481 145.45221 459665
20482 145.94904 2259452
20483 146.01425 553899
20484 146.45067 221012
20485 146.9475 356243
20486 147.02211 857807 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
20487 148.02989 470858
20488 155.9752 211385
20489 156.98306 143788 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
20490 157.99077 172701
20491 160.9324 282304
20492 161.43672 145659
20493 161.93092 461620
20494 162.4352 253028
20495 162.92949 305781
20496 163.43347 167863
20497 168.9829 160825 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
20498 178.92065 554014
20499 179.91916 954264
20500 180.91769 955735 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
20501 180.98297 205165 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl"
20502 181.91608 313707
20503 181.99071 620936
20504 182.91457 146813
20505 182.9985 912816 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
20506 183.98779 297581
20507 184.99564 213146
20508 191.95186 173266
20509 193.94873 149610
20510 207.03122 311348
20511 215.95171 155449
20512 216.95944 417154 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
20513 217.96727 4129540
20514 218.97058 734581
20515 219.96431 2595534
20516 220.96764 356817
20517 221.96133 476354
20518 251.92815 747483
20519 252.93613 890020 "Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3"
20520 253.92519 782382
20521 254.93326 824423
20522 255.92224 316961
20523 256.93048 279634
20524 287.90463 9516322
20525 288.90793 1272921
20526 289.90164 12342542
20527 290.90494 1550773
20528 291.89871 5913194
20529 292.90207 742783
20530 293.89581 1331757
20531 294.89877 170673
20532 322.87314 4936366
20533 323.87656 727585
20534 324.87021 7911468
20535 325.87341 1050921
20536 326.86722 4986988
20537 327.87039 626498
20538 328.86423 1605295
20539 329.86758 212505
20540 330.86139 280175
20541 357.84189 7209536
20542 358.84522 948403
20543 359.83887 13922027
20544 360.84226 1740135
20545 361.83588 10802318
20546 362.83929 1433729
20547 363.83289 4586166
20548 364.83618 583036
20549 365.82962 1102826
20550 366.83286 143331
20551
20552 NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl
20553 SCANNUMBER: -1
20554 RETENTIONTIME: -1
20555 RETENTIONINDEX: 2592.5
20556 PRECURSORMZ: 421.81342
20557 PRECURSORTYPE: [M]+
20558 IONMODE: Positive
20559 SPECTRUMTYPE: Centroid
20560 FORMULA: C13H5Cl7O
20561 INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N
20562 INCHI:
20563 SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
20564 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20565 COLLISIONENERGY: 70eV
20566 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20567 INSTRUMENTTYPE: GC-EI-Orbitrap
20568 IONIZATION: EI+
20569 LICENSE: CC BY-NC
20570 COMMENT:
20571 Num Peaks: 187
20572 79.92521 466680
20573 81.06949 126794
20574 81.92316 464785
20575 83.98739 443558
20576 84.98585 141454 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
20577 85.00687 261649 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
20578 86.96282 166553 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
20579 88.96793 124203
20580 89.98735 219320
20581 94.96783 167329 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
20582 95.93877 124939
20583 95.97568 113926
20584 96.98354 174451 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
20585 98.0146 117270
20586 101.47178 196291
20587 102.47023 109670
20588 107.97557 263996
20589 108.94155 253563
20590 109.00678 427249 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
20591 110.01459 153807
20592 116.90531 128592 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3"
20593 118.90231 266580
20594 118.94846 132139
20595 119.45989 276925
20596 119.97553 380947
20597 120.45847 273020
20598 120.96413 126856
20599 121.06416 138238
20600 122.01447 120226
20601 125.4599 124194
20602 125.96381 142151
20603 126.45842 130955
20604 126.96229 140296
20605 129.93645 134215
20606 130.94431 192734 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
20607 131.97545 519321
20608 132.94133 134010
20609 133.00659 344321 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H"
20610 133.97238 99972
20611 134.01445 299884
20612 136.94426 324794
20613 137.43898 141555
20614 137.94281 422895
20615 138.94127 181386
20616 140.90524 315576 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
20617 141.9364 99857
20618 142.9442 717420
20619 143.94275 661787
20620 143.97536 222219
20621 144.94118 405295
20622 144.98312 146302 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
20623 146.01428 266795
20624 154.42856 503919
20625 154.94395 191759 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
20626 155.42703 701969
20627 155.92868 101906
20628 155.97514 221272
20629 156.42561 487210
20630 156.94109 165437
20631 157.42419 141427
20632 166.90218 146978 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4"
20633 167.97522 171314
20634 168.98294 432851 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
20635 169.972 102153
20636 170.9799 118926
20637 177.91269 138705
20638 178.91147 288719
20639 178.96346 117308
20640 179.90984 158881
20641 179.97502 152113
20642 181.99083 101348
20643 202.9438 188321 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
20644 203.95177 171723
20645 204.94106 190207 "Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3"
20646 205.94876 130244
20647 207.03122 303864
20648 211.90471 216208
20649 212.90338 172974 "Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3"
20650 213.90157 102315
20651 214.92055 302320 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
20652 215.95154 263235
20653 216.91763 319001 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
20654 217.94868 229996
20655 218.91466 103063 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
20656 238.92033 2331886 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
20657 239.92345 334316
20658 240.91734 2215101 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
20659 241.92035 272711
20660 242.91443 674768 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
20661 249.88925 106587
20662 250.92036 180490 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3"
20663 251.85886 119130
20664 251.92824 568780
20665 252.9174 165025 "Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4"
20666 253.92517 564352
20667 255.92246 212447
20668 260.8396 101721 "Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6"
20669 263.88599 102676
20670 272.88135 244329 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4"
20671 273.88922 807022
20672 274.87857 407383 "Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5"
20673 275.88614 1076744
20674 276.87588 154605 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O"
20675 277.88324 471921
20676 284.85788 255674 "Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5"
20677 285.88907 490486
20678 286.85492 481886 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
20679 287.88599 827129
20680 288.85214 419751 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
20681 289.88309 476430
20682 290.849 186161 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
20683 291.88028 152232
20684 301.884 194652
20685 303.88101 264342
20686 305.87769 119943
20687 308.85764 3794673 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
20688 309.86099 529643
20689 310.85471 6249868 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
20690 311.858 822081
20691 312.85172 3994645 "Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O"
20692 313.85495 463850
20693 314.84872 1296956 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
20694 315.85181 145959
20695 316.84576 218757
20696 318.81848 135574 "Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6"
20697 320.8154 405772 "Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7"
20698 321.86517 326852
20699 322.81259 353096 "Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O"
20700 322.85446 133754 "Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6"
20701 323.86243 531808
20702 324.80963 217785 "Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O"
20703 324.85165 124531 "Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O"
20704 325.85928 329324
20705 327.85693 139673
20706 336.85239 523763 "Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O"
20707 338.84936 856251 "Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O"
20708 339.85159 109741
20709 340.8464 513497
20710 342.81848 578622 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6"
20711 344.81543 756640 "Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7"
20712 345.82156 139169
20713 346.81241 677801 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O"
20714 347.82037 121522
20715 348.80963 286568 "Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O"
20716 351.87555 193345
20717 353.87262 328750
20718 355.82599 425152
20719 357.82318 418476
20720 359.82004 299703
20721 361.81699 129467
20722 371.82101 143538
20723 373.81799 375845
20724 375.83383 440760
20725 377.83069 235386
20726 378.79501 3079515 "Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7"
20727 379.79822 406023
20728 380.79205 6835458
20729 381.79535 801368
20730 382.789 6705656 "Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O"
20731 383.79233 785784
20732 384.7861 3510612
20733 385.78943 407994
20734 386.78311 1116363
20735 387.7865 152032
20736 388.78021 213314
20737 388.84097 198012
20738 390.83865 156569
20739 406.78989 1208566
20740 407.79291 141602
20741 408.7869 2694138
20742 409.7905 348952
20743 410.78394 2583766
20744 411.78744 314966
20745 412.78107 1325370
20746 413.78442 168994
20747 414.77802 404228
20748 421.81342 4294546 "Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False"
20749 422.81677 590574
20750 423.81036 9957727
20751 424.81369 1233446
20752 425.80731 9539148
20753 426.81036 1255016
20754 427.80392 4945008
20755 428.80753 601277
20756 429.80087 1526212
20757 430.80423 214489
20758 431.79828 267497
20759
20760 NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl
20761 SCANNUMBER: -1
20762 RETENTIONTIME: -1
20763 RETENTIONINDEX: 2492.5
20764 PRECURSORMZ: 387.85245
20765 PRECURSORTYPE: [M]+
20766 IONMODE: Positive
20767 SPECTRUMTYPE: Centroid
20768 FORMULA: C13H6Cl6O
20769 INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N
20770 INCHI:
20771 SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl
20772 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20773 COLLISIONENERGY: 70eV
20774 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20775 INSTRUMENTTYPE: GC-EI-Orbitrap
20776 IONIZATION: EI+
20777 LICENSE: CC BY-NC
20778 COMMENT:
20779 Num Peaks: 192
20780 71.98742 207622
20781 73.00694 245383 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
20782 74.01474 132408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
20783 79.92522 407626
20784 80.91537 113676
20785 81.92316 414761
20786 82.94455 171355 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
20787 83.98745 411995
20788 84.4913 272949
20789 84.9416 179158
20790 85.00687 527479 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
20791 85.4898 119582
20792 86.01466 398137 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
20793 86.96284 124531 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
20794 87.02247 136166 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
20795 88.96786 119705
20796 90.49126 126706
20797 95.97559 276296
20798 96.98353 363726 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
20799 98.01465 469198
20800 98.98055 200702
20801 101.97559 148773
20802 102.47958 203389
20803 102.98348 303064
20804 103.48734 309556
20805 104.02512 171683 "Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O"
20806 104.06152 113586
20807 104.4859 126003
20808 106.94447 469467 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
20809 107.97558 349369
20810 108.94152 789123
20811 109.00678 479006 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
20812 110.01459 504490
20813 111.02237 157239 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3"
20814 116.98089 121272
20815 117.97929 124483
20816 119.45998 132624
20817 119.96385 717444
20818 120.4678 588621
20819 120.98331 709042 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl"
20820 121.06419 405489
20821 121.46629 527546
20822 121.96088 241931
20823 122.0144 457803
20824 122.46478 141843
20825 122.94335 160832
20826 122.96205 172253
20827 122.98034 143296
20828 125.96374 297111
20829 126.96231 307033
20830 128.00163 121592
20831 130.94434 333713 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
20832 131.97546 350428
20833 132.94128 576031
20834 132.98335 330075 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
20835 133.96124 184311
20836 134.01442 497586
20837 134.96907 436644
20838 135.02217 757577 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
20839 135.96754 261658
20840 136.96608 131035
20841 137.0379 175924 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5"
20842 137.44818 617690
20843 137.94984 121094
20844 138.4467 756716
20845 139.44522 363634
20846 140.90514 174778 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
20847 142.9442 282616
20848 143.97537 340406
20849 144.98311 491938 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
20850 146.01428 334319
20851 146.98018 208870
20852 154.94409 162607 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
20853 156.94109 180348
20854 161.93094 162509
20855 168.98297 410298 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
20856 169.99086 241283
20857 170.97995 161545 "Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2"
20858 170.99861 884778 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl"
20859 171.95076 226019
20860 172.00641 204589
20861 172.9956 236875
20862 180.95961 282475 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
20863 181.99075 270718
20864 182.95665 221769 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
20865 183.98775 120439
20866 194.9243 125602
20867 195.92281 112990
20868 202.94406 164930 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
20869 203.92859 177495
20870 204.95949 2197636 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
20871 205.96745 670782
20872 206.95656 1908766 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
20873 207.0312 210987
20874 207.96481 410390
20875 208.97218 558113
20876 209.01042 521069
20877 214.92053 374845 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3"
20878 215.95164 190979
20879 216.9175 522679 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4"
20880 217.96735 604025
20881 218.91452 257560 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O"
20882 219.96451 381385
20883 238.92035 480287 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
20884 239.92827 868743
20885 240.93619 1560404 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3"
20886 241.9254 932126
20887 242.93323 1225045 "Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4"
20888 243.92235 370435
20889 244.93034 352471
20890 250.89694 280960 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
20891 251.8862 115947
20892 251.92815 634359
20893 252.89397 450219 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
20894 253.92523 696545
20895 254.89102 238304 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
20896 255.92253 292267
20897 263.88614 125126
20898 267.92306 214288
20899 268.93112 159806
20900 269.93875 2802249
20901 270.9419 516880
20902 271.93579 2531134
20903 272.93906 383262
20904 273.93292 894381
20905 274.89697 4358276 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
20906 275.90008 696328
20907 276.89392 5671406 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
20908 277.89719 720278
20909 278.89093 2946984 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
20910 279.89426 332677
20911 280.88797 739435
20912 284.85785 678811 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
20913 286.85492 1184810 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
20914 287.90478 640103
20915 288.85196 848418 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
20916 288.8941 135665 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
20917 289.90167 772281
20918 290.84897 328944 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
20919 291.8988 312870
20920 302.89163 674714 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
20921 303.89996 479219
20922 304.88864 1267448 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
20923 305.89676 644932
20924 306.90472 909112
20925 307.8938 354328
20926 308.85757 946075 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
20927 309.86645 238048
20928 310.8548 1013742 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
20929 311.86322 270824
20930 312.85181 687625 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
20931 313.86008 178126
20932 314.84885 218877 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
20933 317.91495 202481
20934 319.91186 230114
20935 321.86533 361231
20936 323.86249 400093
20937 325.8595 277704
20938 337.86005 154868
20939 339.87579 3224567
20940 340.87924 446891
20941 341.87283 4805152
20942 342.87631 664214
20943 343.86981 3054677
20944 344.83408 3904686 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
20945 345.86685 1376137
20946 346.83106 6921278
20947 347.8345 889263
20948 348.82809 5325698 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
20949 349.83145 618122
20950 350.8251 2257997
20951 351.82819 276279
20952 352.82224 525664
20953 372.82886 3642886
20954 373.83234 431901
20955 374.82593 6866244
20956 375.82928 882477
20957 376.82294 5340202
20958 377.82629 680417
20959 378.81988 2300421
20960 379.82306 291554
20961 380.81702 531101
20962 387.85245 5627412
20963 388.85584 783457
20964 389.84943 10861496
20965 390.85275 1470425
20966 391.84644 8457637
20967 392.84985 1164699
20968 393.84323 3586330
20969 394.84653 524131
20970 395.8403 860545
20971 396.84418 111222
20972
20973 NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl
20974 SCANNUMBER: -1
20975 RETENTIONTIME: -1
20976 RETENTIONINDEX: 2554.1
20977 PRECURSORMZ: 387.85245
20978 PRECURSORTYPE: [M]+
20979 IONMODE: Positive
20980 SPECTRUMTYPE: Centroid
20981 FORMULA: C13H6Cl6O
20982 INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N
20983 INCHI:
20984 SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
20985 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
20986 COLLISIONENERGY: 70eV
20987 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
20988 INSTRUMENTTYPE: GC-EI-Orbitrap
20989 IONIZATION: EI+
20990 LICENSE: CC BY-NC
20991 COMMENT:
20992 Num Peaks: 164
20993 79.92521 408303
20994 81.92316 463191
20995 82.94454 124703 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
20996 83.98741 339172
20997 84.4913 178071
20998 84.9859 162438 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl"
20999 85.00684 324795 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
21000 86.01468 237533 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
21001 95.97566 206966
21002 96.98351 268024 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
21003 98.01462 399793
21004 101.47172 124350
21005 101.97564 115634
21006 102.47029 139720
21007 106.94444 453194 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2"
21008 107.97555 274032
21009 108.9415 686236
21010 108.98338 379020 "Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl"
21011 110.01453 298217
21012 110.93845 121113
21013 119.45996 139683
21014 119.96385 467343
21015 120.45847 142584
21016 120.96214 433550 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2"
21017 121.06415 268817
21018 121.96088 113630
21019 122.01438 262172
21020 122.94334 124118
21021 125.96384 283028
21022 126.96236 375083
21023 128.00163 149835
21024 130.94437 242762 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
21025 131.97546 341857
21026 132.94132 445579
21027 132.98328 294801 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
21028 133.97255 130407
21029 134.01444 320922
21030 135.0222 280012 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3"
21031 137.44815 703262
21032 137.94972 181619
21033 138.44669 1007983
21034 138.94832 140192
21035 139.44518 487997
21036 140.90523 129422 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3"
21037 142.90219 205479
21038 143.95198 324528
21039 144.95055 298125
21040 144.98317 114730 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
21041 146.01422 267678
21042 147.02211 110252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
21043 149.02249 762090
21044 154.94411 122472 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2"
21045 155.9753 156100
21046 156.94121 134588
21047 161.93097 143660
21048 167.97524 114277
21049 168.94099 115780 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3"
21050 168.98308 323142 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl"
21051 169.99075 250560
21052 173.41544 147008
21053 174.4138 133531
21054 180.95966 186181 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2"
21055 181.99069 234666
21056 182.9568 199650 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3"
21057 183.98781 134547
21058 193.92583 172672
21059 194.92435 357585
21060 195.92291 259289
21061 196.92146 111957
21062 202.94395 143801 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2"
21063 203.9283 144043
21064 204.95953 1827679 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2"
21065 205.96286 325179
21066 206.95659 1120235 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3"
21067 207.03119 282095
21068 207.95984 162685
21069 208.95361 181398
21070 215.92845 171617
21071 216.95979 218027 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
21072 217.96735 595415
21073 218.95664 177659 "Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3"
21074 219.96429 467996
21075 221.97989 119782
21076 238.92049 438435 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3"
21077 239.92831 647075
21078 240.9174 500621 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4"
21079 241.92528 616090
21080 242.9145 216987 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O"
21081 243.92241 187003
21082 250.89694 210532 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4"
21083 251.9281 567816
21084 252.89392 358186 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5"
21085 253.92516 790748
21086 254.89101 286640 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O"
21087 254.93407 149521 "Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4"
21088 255.94081 452644
21089 274.89697 4019116 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4"
21090 275.90021 613360
21091 276.89389 4985355 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5"
21092 277.89712 644378
21093 278.8909 2452055 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O"
21094 279.89416 273008
21095 280.88797 503104
21096 282.94644 122674 "Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O"
21097 284.85782 496323 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5"
21098 284.94357 130799
21099 286.85492 908774 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6"
21100 287.90472 633201
21101 288.85196 653951 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O"
21102 288.89401 148938 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5"
21103 289.90176 826763
21104 290.84894 273427 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O"
21105 290.90469 111221
21106 291.89877 449925
21107 293.89627 111329
21108 302.8916 422527 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O"
21109 304.88873 553409 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O"
21110 306.88568 256523
21111 308.8577 606028 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5"
21112 309.86584 156672
21113 310.85477 883119 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6"
21114 311.86316 277952
21115 312.85187 623244 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O"
21116 313.8591 178467
21117 314.849 226983 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O"
21118 317.91495 282509
21119 318.9043 120235
21120 319.91196 370760
21121 321.90921 421691
21122 323.86233 428989
21123 325.85944 285524
21124 337.86032 1022994
21125 338.86264 108070
21126 339.85718 1609580
21127 340.86121 113335
21128 341.85416 1034901
21129 343.85147 319431
21130 344.83404 3856844 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6"
21131 345.83752 490643
21132 346.83106 7370713
21133 347.83447 887528
21134 348.82806 5882534 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O"
21135 349.83139 719392
21136 350.8251 2479706
21137 351.8284 300038
21138 352.8223 604518
21139 352.88351 545540
21140 354.88055 834124
21141 355.88608 123841
21142 356.87756 563261
21143 358.87494 173121
21144 372.82886 566483
21145 374.82593 1068405
21146 376.82309 847808
21147 378.82022 341068
21148 387.85245 5600522
21149 388.85584 743067
21150 389.84943 10622596
21151 390.85281 1486230
21152 391.8464 8467188
21153 392.84979 1237118
21154 393.84323 3556111
21155 394.84674 494772
21156 395.84024 865846
21157
21158 NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl
21159 SCANNUMBER: -1
21160 RETENTIONTIME: -1
21161 RETENTIONINDEX: 2321.8
21162 PRECURSORMZ: 357.84189
21163 PRECURSORTYPE: [M]+
21164 IONMODE: Positive
21165 SPECTRUMTYPE: Centroid
21166 FORMULA: C12H4Cl6
21167 INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N
21168 INCHI:
21169 SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
21170 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21171 COLLISIONENERGY: 70eV
21172 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21173 INSTRUMENTTYPE: GC-EI-Orbitrap
21174 IONIZATION: EI+
21175 LICENSE: CC BY-NC
21176 COMMENT:
21177 Num Peaks: 104
21178 73.00691 375038 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
21179 73.5108 170212
21180 74.01471 257333 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
21181 79.92521 437594
21182 81.92316 448356
21183 83.97572 235199
21184 85.00687 341815 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
21185 86.01466 247501 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
21186 90.49127 331818
21187 90.99519 231245
21188 91.49912 201227
21189 95.97566 207100
21190 97.00678 287126 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
21191 98.01463 640045
21192 99.02242 260580 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3"
21193 107.97557 502521
21194 108.47949 284603
21195 108.98343 1944183 "Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
21196 109.48509 330266
21197 109.98193 1260927
21198 110.98045 247057
21199 119.97543 377027
21200 121.00654 220954 "Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H"
21201 121.06414 232185
21202 122.01443 569552
21203 123.02224 168507 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3"
21204 125.96381 1206845
21205 126.46541 238272
21206 126.96233 1092914
21207 127.464 218458
21208 127.96087 287947
21209 130.94426 147273 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
21210 131.97545 529210
21211 132.9832 333012 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl"
21212 133.97238 210761
21213 134.96895 160435
21214 143.95204 2926456
21215 144.45371 404718
21216 144.95053 3740158
21217 144.98312 149988 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl"
21218 145.45215 499794
21219 145.94902 2292808
21220 146.01428 513367
21221 146.45071 191196
21222 146.94757 885559
21223 147.02208 512252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3"
21224 148.02991 493855
21225 155.97516 184866
21226 156.98305 147141 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl"
21227 157.99078 159839
21228 160.93239 273129
21229 161.43646 176309
21230 161.93092 459357
21231 162.43512 376758
21232 162.9294 297491
21233 163.43349 222590
21234 168.94132 162283
21235 178.92053 396772
21236 179.9191 734850
21237 180.91768 685758 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4"
21238 181.91618 228030
21239 181.99066 597332
21240 182.99857 735514 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl"
21241 183.98779 308570
21242 184.99558 226845
21243 207.03122 211758
21244 216.95952 367882 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2"
21245 217.96726 3954508
21246 218.97055 707635
21247 219.96429 2509556
21248 220.96756 344486
21249 221.9613 426224
21250 251.92815 854654
21251 252.93632 816819
21252 253.92512 919382
21253 254.93333 786498
21254 255.92213 362700
21255 256.93018 246057
21256 287.90463 9688356
21257 288.90796 1368759
21258 289.90164 12921190
21259 290.90497 1697073
21260 291.89868 6107624
21261 292.90201 791015
21262 293.89572 1370379
21263 294.89923 160188
21264 322.87314 3665519
21265 323.87653 630104
21266 324.87021 5778557
21267 325.87329 776757
21268 326.86722 3824430
21269 327.87027 485730
21270 328.86423 1210790
21271 329.86746 152454
21272 330.86142 193983
21273 357.84189 7422704
21274 358.84528 923789
21275 359.83887 14454377
21276 360.84228 1803809
21277 361.83588 11352855
21278 362.8392 1425279
21279 363.83289 4761034
21280 364.83621 621972
21281 365.82977 1129959
21282
21283 NAME: Praziquantel
21284 SCANNUMBER: -1
21285 RETENTIONTIME: -1
21286 RETENTIONINDEX: 2970.6
21287 PRECURSORMZ: 312.18323
21288 PRECURSORTYPE: [M]+
21289 IONMODE: Positive
21290 SPECTRUMTYPE: Centroid
21291 FORMULA: C19H24N2O2
21292 INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N
21293 INCHI:
21294 SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
21295 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21296 COLLISIONENERGY: 70eV
21297 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21298 INSTRUMENTTYPE: GC-EI-Orbitrap
21299 IONIZATION: EI+
21300 LICENSE: CC BY-NC
21301 COMMENT:
21302 Num Peaks: 57
21303 77.0386 306266 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
21304 78.04646 248924 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
21305 79.05427 301814 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
21306 81.06993 224383 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
21307 83.08555 799331 "Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
21308 89.03861 162379 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
21309 91.05429 389257 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
21310 95.08558 113142 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
21311 98.06013 135157 "Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
21312 102.04642 150884 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False"
21313 103.05427 575612 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True"
21314 104.0257 328376 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O"
21315 105.06995 638589 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True"
21316 109.10125 130421 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
21317 110.07268 169156 "Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False"
21318 113.04715 1041165
21319 114.05502 232706 "Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True"
21320 115.05426 1493453 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
21321 116.06207 426222 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
21322 117.06988 1388419 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
21323 118.07326 153042
21324 126.05501 327016 "Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True"
21325 128.0621 492759 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
21326 129.06992 477826 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
21327 130.0652 4778718 "Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True"
21328 131.07301 1957533 "Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False"
21329 132.0808 10760813 "Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True"
21330 133.08414 1115873
21331 143.073 219384 "Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False"
21332 144.0808 779176 "Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True"
21333 145.08859 3345752 "Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False"
21334 146.09639 3273618 "Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True"
21335 147.09976 355619
21336 152.07065 134334 "Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True"
21337 156.08072 219625 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
21338 157.08856 241701
21339 158.09638 108585 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
21340 159.09166 252700 "Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True"
21341 171.09164 214971 "Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True"
21342 172.0757 147916 "Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True"
21343 173.1073 1355909 "Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True"
21344 174.09128 397045 "Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True"
21345 181.10963 147936 "Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False"
21346 184.09946 250159 "Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2"
21347 185.08347 4654317 "Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False"
21348 185.10722 394872 "Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2"
21349 186.08687 658699
21350 187.08647 261804
21351 199.08656 173584 "Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True"
21352 200.09438 451643
21353 201.10217 6029831 "Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True"
21354 202.10545 1046476
21355 203.11789 130369 "Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True"
21356 207.03233 149223
21357 284.18842 311323
21358 312.18323 3172432 "Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False"
21359 313.1868 648690
21360
21361 NAME: Mexacarbate
21362 SCANNUMBER: -1
21363 RETENTIONTIME: -1
21364 RETENTIONINDEX: 1812.3
21365 PRECURSORMZ: 222.13622
21366 PRECURSORTYPE: [M]+
21367 IONMODE: Positive
21368 SPECTRUMTYPE: Centroid
21369 FORMULA: C12H18N2O2
21370 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
21371 INCHI:
21372 SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC
21373 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21374 COLLISIONENERGY: 70eV
21375 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21376 INSTRUMENTTYPE: GC-EI-Orbitrap
21377 IONIZATION: EI+
21378 LICENSE: CC BY-NC
21379 COMMENT:
21380 Num Peaks: 39
21381 77.03854 2256996 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
21382 79.05421 1074503 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
21383 85.10116 653002 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
21384 91.05421 4572119 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
21385 92.05756 523320
21386 93.06989 741400 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
21387 94.06512 447481 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
21388 95.08551 453075 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
21389 96.08073 636116 "Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N"
21390 103.0542 487933 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
21391 105.06988 1084494 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
21392 106.06511 1437981 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
21393 107.04911 1355965 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
21394 117.06982 868669 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
21395 118.06504 722312 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
21396 119.04913 889369 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
21397 120.08075 2193836 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
21398 121.06474 3190186 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
21399 122.07254 3230159 "Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False"
21400 123.08033 1330481 "Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True"
21401 130.06511 455603 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
21402 132.08075 957777 "Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True"
21403 133.0522 1745059 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
21404 133.06476 3657723 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
21405 134.07253 23412092 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
21406 135.08026 6512428 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
21407 136.08376 695587
21408 136.112 1372176 "Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True"
21409 148.07562 5302633 "Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True"
21410 149.08353 5961968
21411 150.09128 22707954 "Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
21412 151.0946 2199419
21413 162.09129 521156 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
21414 163.09904 435000 "Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False"
21415 164.10704 26040832 "Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True"
21416 165.11468 40249436
21417 166.11803 4044604
21418 222.13622 3625702 "Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False"
21419 223.13939 473880
21420
21421 NAME: Aminocarb
21422 SCANNUMBER: -1
21423 RETENTIONTIME: -1
21424 RETENTIONINDEX: 1743.2
21425 PRECURSORMZ: 208.12054
21426 PRECURSORTYPE: [M]+
21427 IONMODE: Positive
21428 SPECTRUMTYPE: Centroid
21429 FORMULA: C11H16N2O2
21430 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
21431 INCHI:
21432 SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C
21433 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21434 COLLISIONENERGY: 70eV
21435 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21436 INSTRUMENTTYPE: GC-EI-Orbitrap
21437 IONIZATION: EI+
21438 LICENSE: CC BY-NC
21439 COMMENT:
21440 Num Peaks: 29
21441 77.03853 2299018 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
21442 78.04638 517301 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
21443 79.05419 1578399 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
21444 80.04943 408376 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N"
21445 85.10113 672437 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
21446 91.05419 1870980 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
21447 92.06199 770880 "Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
21448 105.06986 1435952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
21449 106.06509 1791946 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
21450 107.04909 2514591 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
21451 108.05689 2878409 "Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False"
21452 109.06476 1146806 "Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True"
21453 116.04938 435358 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
21454 117.0698 461962 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
21455 118.065 737164 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True"
21456 119.0491 477771 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
21457 120.05689 14145035 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
21458 121.06467 4229872 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
21459 122.07248 818544 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
21460 122.09629 2046439 "Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True"
21461 134.05995 5248198 "Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True"
21462 135.06775 3613308
21463 136.07561 16628502 "Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
21464 137.07893 1526590
21465 148.07562 447273 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
21466 150.09131 26359546 "Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
21467 151.09895 38510900 "Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
21468 152.1023 3591390
21469 208.12054 1972022 "Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False"
21470
21471 NAME: Isocarbophos
21472 SCANNUMBER: -1
21473 RETENTIONTIME: -1
21474 RETENTIONINDEX: 2005.3
21475 PRECURSORMZ: 289.05295
21476 PRECURSORTYPE: [M-CH3]+.
21477 IONMODE: Positive
21478 SPECTRUMTYPE: Centroid
21479 FORMULA: C11H16NO4PS
21480 INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N
21481 INCHI:
21482 SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC
21483 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21484 COLLISIONENERGY: 70eV
21485 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21486 INSTRUMENTTYPE: GC-EI-Orbitrap
21487 IONIZATION: EI+
21488 LICENSE: CC BY-NC
21489 COMMENT:
21490 Num Peaks: 48
21491 78.01031 5214732 "Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True"
21492 91.05422 4254213 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
21493 92.02562 36393208 "Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False"
21494 93.0573 14421984 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
21495 94.0052 30840968 "Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
21496 96.00272 2287151
21497 105.03346 3354912 "Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True"
21498 108.00273 7631312 "Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS"
21499 109.01061 2093309 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
21500 109.98236 32780570 "Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True"
21501 112.01575 9285481 "Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3"
21502 112.99972 53790416 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
21503 120.02053 37482296 "Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False"
21504 121.02829 87758640 "Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True"
21505 122.03161 6688576
21506 123.02611 3393207
21507 124.03402 2128562 "Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS"
21508 134.03619 2526474 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
21509 135.04399 4254898 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
21510 135.99767 157238864 "Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS"
21511 136.02138 2704354 "Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS"
21512 137.00095 15609689
21513 137.99338 11979811
21514 138.99416 2260751 "Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P"
21515 153.00038 2052355 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2"
21516 154.97136 5388923 "Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS"
21517 163.02112 3298688 "Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS"
21518 166.00517 2546180 "Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P"
21519 166.98921 2845802 "Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P"
21520 171.02045 3613610 "Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P"
21521 178.0446 6751136 "Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS"
21522 183.97415 2176254
21523 186.98505 5099418 "Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False"
21524 196.01573 4177425 "Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True"
21525 197.97723 10013309 "Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True"
21526 198.96115 2652325 "Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS"
21527 202.00847 9140035 "Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True"
21528 203.01634 5934926 "Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False"
21529 211.99287 9614536 "Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS"
21530 213.98413 1639821 "Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False"
21531 214.02623 13187942 "Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True"
21532 215.98784 4337286 "Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True"
21533 230.00348 42072808 "Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True"
21534 230.98749 9693792 "Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True"
21535 231.99919 2519441
21536 247.00613 5584202
21537 272.02643 2857445
21538 289.05295 3449508
21539
21540 NAME: Acephate
21541 SCANNUMBER: -1
21542 RETENTIONTIME: -1
21543 RETENTIONINDEX: 1464.3
21544 PRECURSORMZ: 182.05708
21545 PRECURSORTYPE: [M]+
21546 IONMODE: Positive
21547 SPECTRUMTYPE: Centroid
21548 FORMULA: C4H10NO3PS
21549 INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N
21550 INCHI:
21551 SMILES: O=C(NP(=O)(OC)SC)C
21552 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21553 COLLISIONENERGY: 70eV
21554 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21555 INSTRUMENTTYPE: GC-EI-Orbitrap
21556 IONIZATION: EI+
21557 LICENSE: CC BY-NC
21558 COMMENT:
21559 Num Peaks: 131
21560 68.37469 6942
21561 71.47649 3009
21562 78.04639 27401 "Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP"
21563 78.99432 4555 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
21564 79.98956 3998 "Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P"
21565 81.65372 3561
21566 82.07765 5870
21567 82.53803 3271
21568 85.02835 3255 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
21569 88.05186 21035 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
21570 94.00523 134050 "Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True"
21571 94.04134 5393 "Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP"
21572 98.0362 21055 "Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P"
21573 98.10898 78842
21574 99.044 25921
21575 100.12011 5473
21576 109.59191 3227
21577 111.04404 8726
21578 111.39463 3191
21579 113.05955 8181
21580 115.03892 29381
21581 117.01846 39497
21582 124.07571 12517
21583 124.12459 20982
21584 130.07764 29051
21585 130.51472 2835
21586 132.05688 30207
21587 132.08891 6508
21588 134.99252 12331
21589 135.04394 21105
21590 136.01576 205447 "Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True"
21591 138.14018 5499
21592 141.98477 16543
21593 142.99255 5454 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
21594 152.15608 11893
21595 158.07259 15663
21596 160.08823 24295
21597 161.05959 3708
21598 162.96973 11204
21599 163.07526 5301
21600 164.02306 9999
21601 165.16377 8555
21602 170.07239 17997
21603 172.088 16209
21604 178.9644 26622
21605 179.17937 2209
21606 180.94371 4698
21607 181.0855 27196
21608 182.05708 9055
21609 185.02654 23118
21610 186.09929 24439
21611 187.14807 22770
21612 189.02165 13972
21613 189.16365 12521
21614 192.98032 39396
21615 194.20273 14665
21616 196.12457 8487
21617 196.98477 26799
21618 197.09586 3828
21619 198.10394 5875
21620 199.11168 20675
21621 200.08293 9740
21622 201.09076 13427
21623 202.17146 10515
21624 203.00111 25279
21625 203.17928 5244
21626 204.18729 16099
21627 205.19516 7739
21628 206.10895 9751
21629 206.99586 2581
21630 208.07298 25457
21631 210.10371 20169
21632 213.09099 31516
21633 214.0938 8990
21634 217.10097 10515
21635 219.13791 16095
21636 224.91559 8507
21637 226.04193 14422
21638 226.09845 29797
21639 226.99541 44308
21640 227.07297 3374
21641 230.13023 11272
21642 233.15349 4546
21643 234.97266 23489
21644 238.96761 11725
21645 252.98306 56670
21646 253.10121 7087
21647 253.9826 9586
21648 256.95138 22642
21649 261.18533 3247
21650 263.00372 13026
21651 263.14304 3616
21652 267.99759 8666
21653 269.13803 3808
21654 269.97757 9658
21655 272.94638 6303
21656 273.00134 2142
21657 275.38849 5499
21658 280.95297 40577
21659 293.17438 4508
21660 295.93967 17410
21661 302.0148 46354
21662 303.05521 27978
21663 306.97589 18967
21664 308.95532 17497
21665 309.96316 4487
21666 314.92908 21846
21667 324.00705 6059
21668 331.9595 4153
21669 335.70178 3284
21670 346.9726 64040
21671 348.97022 13217
21672 356.07025 13593
21673 367.94931 17232
21674 376.03274 63554
21675 378.03088 14258
21676 380.99368 14587
21677 381.99554 9357
21678 386.98636 4838
21679 387.97067 14353
21680 397.0253 9067
21681 402.00226 55391
21682 440.44443 4210
21683 448.34985 17054
21684 449.26514 3716
21685 500.00211 3234
21686 500.17694 3382
21687 504.10809 31548
21688 509.47861 3341
21689 658.6416 3469
21690 725.18414 3356
21691
21692 NAME: Carbaryl
21693 SCANNUMBER: -1
21694 RETENTIONTIME: -1
21695 RETENTIONINDEX: 1908
21696 PRECURSORMZ: 201.07829
21697 PRECURSORTYPE: [M]+
21698 IONMODE: Positive
21699 SPECTRUMTYPE: Centroid
21700 FORMULA: C12H11NO2
21701 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
21702 INCHI:
21703 SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21
21704 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21705 COLLISIONENERGY: 70eV
21706 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21707 INSTRUMENTTYPE: GC-EI-Orbitrap
21708 IONIZATION: EI+
21709 LICENSE: CC BY-NC
21710 COMMENT:
21711 Num Peaks: 12
21712 88.03073 2636757 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
21713 89.03854 14360774 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
21714 113.03854 3685205 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
21715 114.04642 3605950
21716 115.05421 118622360 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
21717 116.06193 97968256 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
21718 117.06527 9156961
21719 126.04632 3574706
21720 127.05414 2633766 "Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True"
21721 143.04919 3213524 "Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True"
21722 144.0569 247253456
21723 145.06015 22681006
21724
21725 NAME: Mevinphos
21726 SCANNUMBER: -1
21727 RETENTIONTIME: -1
21728 RETENTIONINDEX: 1445.5
21729 PRECURSORMZ: 224.04439
21730 PRECURSORTYPE: [M]+
21731 IONMODE: Positive
21732 SPECTRUMTYPE: Centroid
21733 FORMULA: C7H13O6P
21734 INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N
21735 INCHI:
21736 SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC
21737 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21738 COLLISIONENERGY: 70eV
21739 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21740 INSTRUMENTTYPE: GC-EI-Orbitrap
21741 IONIZATION: EI+
21742 LICENSE: CC BY-NC
21743 COMMENT:
21744 Num Peaks: 17
21745 67.05421 425784 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
21746 69.06985 5211616 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
21747 78.99433 1848670 "Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
21748 94.98918 502611 "Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True"
21749 95.997 397606
21750 109.00491 6053124 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
21751 112.12463 454927
21752 112.99974 1103614 "Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
21753 125.13246 518233
21754 127.01539 38439912 "Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
21755 128.01869 868659
21756 134.03618 627079
21757 141.03101 673716 "Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True"
21758 164.02321 10716375
21759 165.02669 732514
21760 192.0181 6424899
21761 193.02605 1207044 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
21762
21763 NAME: Dicrotophos
21764 SCANNUMBER: -1
21765 RETENTIONTIME: -1
21766 RETENTIONINDEX: 1656.1
21767 PRECURSORMZ: 237.07594
21768 PRECURSORTYPE: [M]+
21769 IONMODE: Positive
21770 SPECTRUMTYPE: Centroid
21771 FORMULA: C8H16NO5P
21772 INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N
21773 INCHI:
21774 SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC
21775 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21776 COLLISIONENERGY: 70eV
21777 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21778 INSTRUMENTTYPE: GC-EI-Orbitrap
21779 IONIZATION: EI+
21780 LICENSE: CC BY-NC
21781 COMMENT:
21782 Num Peaks: 27
21783 67.05421 1727909 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
21784 68.04947 1172035 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
21785 71.08549 2505430 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
21786 72.04433 656075 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
21787 78.99432 906940 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
21788 79.0542 895491 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
21789 82.07769 1204436 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
21790 83.08549 1898836 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
21791 85.10114 4045532 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
21792 96.09334 615181 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
21793 99.11679 669625 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
21794 109.00491 2427311 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
21795 110.06001 1410285 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
21796 111.06783 1788293
21797 111.11679 1017554 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
21798 112.99973 577237 "Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
21799 125.08351 845557 "Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO"
21800 127.01538 43503540 "Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
21801 128.0619 1046550 "Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP"
21802 164.02321 1708861
21803 165.06988 873701 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
21804 167.08548 932567 "Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P"
21805 182.10893 668507
21806 192.01811 1480400
21807 193.02605 1685136 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
21808 194.05762 1278393 "Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True"
21809 237.07594 490452 "Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False"
21810
21811 NAME: Monocrotophos
21812 SCANNUMBER: -1
21813 RETENTIONTIME: -1
21814 RETENTIONINDEX: 1723.1
21815 PRECURSORMZ: 223.13278
21816 PRECURSORTYPE: [M]+
21817 IONMODE: Positive
21818 SPECTRUMTYPE: Centroid
21819 FORMULA: C7H14NO5P
21820 INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N
21821 INCHI:
21822 SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC
21823 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21824 COLLISIONENERGY: 70eV
21825 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21826 INSTRUMENTTYPE: GC-EI-Orbitrap
21827 IONIZATION: EI+
21828 LICENSE: CC BY-NC
21829 COMMENT:
21830 Num Peaks: 85
21831 67.05419 49228 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
21832 73.02837 26267 "Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True"
21833 78.04639 15741 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
21834 80.06201 18198 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
21835 82.07767 81875 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
21836 91.05418 122290 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
21837 92.06199 20807 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
21838 93.06987 56522 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
21839 96.04436 73932 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
21840 97.05219 110971
21841 99.04399 27805 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
21842 101.05968 16434 "Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
21843 103.05415 20082
21844 104.06197 88355 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
21845 105.06984 63462
21846 106.04128 70307 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
21847 108.05688 13235 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
21848 108.09328 22894 "Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP"
21849 109.00489 109696 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
21850 110.07256 15066 "Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O"
21851 111.04401 33088 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
21852 112.9997 32862 "Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True"
21853 114.06748 30039 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
21854 119.08546 23558
21855 122.03612 13507 "Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2"
21856 124.12457 17915
21857 125.05973 30433 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
21858 127.01536 1265269 "Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
21859 127.05401 21195 "Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P"
21860 129.06972 69501
21861 130.07761 75283 "Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP"
21862 134.03607 33679 "Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P"
21863 134.07246 24332 "Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP"
21864 136.08363 15540
21865 137.05969 30752
21866 137.13237 44549
21867 138.14027 31777
21868 139.07521 29482
21869 146.0725 42901 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
21870 149.02324 30581
21871 149.09602 24431
21872 150.04623 32559
21873 150.09946 27393
21874 151.07529 18465
21875 152.06189 34098
21876 153.06969 13513 "Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P"
21877 154.06223 12898 "Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P"
21878 160.08821 28830 "Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP"
21879 164.02316 177965
21880 164.15614 14654
21881 165.06984 50350 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P"
21882 165.1637 16665
21883 169.10107 30360
21884 170.07246 31938
21885 177.09082 14168
21886 179.08543 41214
21887 180.07764 51993 "Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P"
21888 180.0932 44332
21889 181.08562 36703
21890 183.08041 28782
21891 185.09599 98717
21892 186.95845 32973
21893 187.14784 16675
21894 192.01807 131727
21895 193.02603 100581 "Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
21896 194.10896 18315
21897 195.11684 46706
21898 196.1246 25224
21899 198.10376 16249
21900 200.10394 48939
21901 207.11688 12674
21902 208.07297 39216 "Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P"
21903 208.12468 32781
21904 212.08304 20373
21905 212.1559 15560
21906 213.09097 14215
21907 213.16377 17070
21908 218.98486 21193
21909 221.09593 22877
21910 221.13252 13403
21911 223.13278 17315
21912 226.09885 22507
21913 244.21846 17079
21914 246.23415 13995
21915 342.01846 14924
21916
21917 NAME: Dimethoate
21918 SCANNUMBER: -1
21919 RETENTIONTIME: -1
21920 RETENTIONINDEX: 1702.2
21921 PRECURSORMZ: 228.99893
21922 PRECURSORTYPE: [M]+
21923 IONMODE: Positive
21924 SPECTRUMTYPE: Centroid
21925 FORMULA: C5H12NO3PS2
21926 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
21927 INCHI:
21928 SMILES: CNC(=O)CSP(=S)(OC)OC
21929 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21930 COLLISIONENERGY: 70eV
21931 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21932 INSTRUMENTTYPE: GC-EI-Orbitrap
21933 IONIZATION: EI+
21934 LICENSE: CC BY-NC
21935 COMMENT:
21936 Num Peaks: 33
21937 69.06982 1538937 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
21938 70.07768 532530 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
21939 77.03852 314486
21940 78.9943 6076470 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
21941 86.00585 3140084 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS"
21942 87.01368 24095090
21943 88.01703 2435124
21944 89.00945 1482047
21945 91.0542 569001
21946 92.02595 1210720 "Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP"
21947 93.00996 9839753 "Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
21948 94.01329 748083
21949 94.97143 623775 "Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True"
21950 95.08546 462474
21951 95.92509 475123
21952 104.06197 1097844 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP"
21953 105.06983 273718
21954 110.96635 1009603 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True"
21955 118.98569 258120 "Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2"
21956 119.99357 458126 "Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2"
21957 123.998 1503707 "Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS"
21958 124.98197 21904680 "Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
21959 125.9853 1050509
21960 126.97772 1392736
21961 140.97685 398803 "Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS"
21962 142.99255 5635614 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
21963 155.96997 466212 "Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2"
21964 156.95406 1073737 "Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True"
21965 158.96965 572437 "Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True"
21966 169.96185 330951
21967 170.96965 661583 "Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
21968 173.95683 408590 "Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2"
21969 197.98054 271846 "Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
21970
21971 NAME: Dimethomorph _isomer1
21972 SCANNUMBER: -1
21973 RETENTIONTIME: -1
21974 RETENTIONINDEX: 3077
21975 PRECURSORMZ: 387.12283
21976 PRECURSORTYPE: [M]+
21977 IONMODE: Positive
21978 SPECTRUMTYPE: Centroid
21979 FORMULA: C21H22ClNO4
21980 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
21981 INCHI:
21982 SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
21983 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
21984 COLLISIONENERGY: 70eV
21985 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
21986 INSTRUMENTTYPE: GC-EI-Orbitrap
21987 IONIZATION: EI+
21988 LICENSE: CC BY-NC
21989 COMMENT:
21990 Num Peaks: 51
21991 125.01514 1350192 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
21992 126.04628 788521
21993 137.05957 1613615 "Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
21994 138.06741 980740 "Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
21995 138.9944 4611578 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
21996 140.99141 1398446
21997 150.04625 1391377
21998 151.05411 2024990 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
21999 152.06192 6730367
22000 153.06548 1097766
22001 163.05402 2034075 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
22002 164.06184 1956095
22003 165.05456 35782468 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
22004 166.05785 4481184
22005 167.0854 881314 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
22006 176.0619 2900950 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
22007 177.06981 1169224 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
22008 178.07753 1588940 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
22009 179.08525 910012 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
22010 180.05667 860058 "Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN"
22011 186.02306 815066
22012 194.07252 1405490 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
22013 195.08034 1436444 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
22014 199.03073 2708149 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
22015 201.02772 1120852
22016 215.02574 2026608 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
22017 223.07521 1407460 "Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
22018 227.02576 2004575 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
22019 229.04158 1335505 "Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
22020 238.09845 1116276 "Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
22021 242.04921 2800366 "Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
22022 243.02063 2339473 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
22023 244.04631 1154023
22024 257.03613 1080573 "Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
22025 258.04419 2756274
22026 260.04108 941706
22027 266.09354 796592 "Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
22028 271.05179 1758896 "Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
22029 273.06732 3236112 "Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
22030 274.07541 4878959
22031 275.06454 1715853 "Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl"
22032 276.07266 1704350
22033 300.05457 822164 "Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
22034 301.06244 78228112 "Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
22035 302.06537 13606061
22036 303.05945 25253222 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
22037 304.06232 4233758
22038 387.12283 16370290 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
22039 388.12616 3870246
22040 389.11948 4905328
22041 390.12308 1135308
22042
22043 NAME: Dimethomorph_isomer2
22044 SCANNUMBER: -1
22045 RETENTIONTIME: -1
22046 RETENTIONINDEX: 3111.3
22047 PRECURSORMZ: 387.12283
22048 PRECURSORTYPE: [M]+
22049 IONMODE: Positive
22050 SPECTRUMTYPE: Centroid
22051 FORMULA: C21H22ClNO4
22052 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
22053 INCHI:
22054 SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
22055 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22056 COLLISIONENERGY: 70eV
22057 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22058 INSTRUMENTTYPE: GC-EI-Orbitrap
22059 IONIZATION: EI+
22060 LICENSE: CC BY-NC
22061 COMMENT:
22062 Num Peaks: 49
22063 125.01522 652061 "Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
22064 126.0675 423070 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
22065 137.05955 700896 "Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True"
22066 138.06744 523169 "Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False"
22067 138.99443 2176390 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
22068 140.99138 688569
22069 150.0464 673372
22070 151.05411 1135329 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
22071 152.06194 3246111
22072 153.06535 638994
22073 163.05417 1088244 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
22074 164.06172 1065502
22075 165.0546 17465114 "Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
22076 166.05789 2289232
22077 176.06198 1430137 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
22078 177.06979 620255 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
22079 178.07753 746013 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
22080 181.06468 401239 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
22081 186.02293 411701
22082 194.07245 746675 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
22083 195.08025 768616 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
22084 199.03072 1338492 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
22085 201.02788 494355 "Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3"
22086 215.0256 1028607 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
22087 223.07529 708686 "Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
22088 227.02615 815681 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
22089 229.04131 699033 "Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True"
22090 238.09874 650502 "Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
22091 242.04901 1396124 "Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False"
22092 243.02063 1115634 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2"
22093 244.04605 502433
22094 257.03619 496376 "Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True"
22095 258.0444 1358455
22096 260.04141 420894
22097 266.09329 441242 "Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False"
22098 271.05188 788929 "Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True"
22099 273.06735 1622822 "Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True"
22100 274.07544 2543247
22101 275.07855 901029
22102 276.07278 767612
22103 300.05466 388454 "Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False"
22104 301.06247 38493372 "Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True"
22105 302.06531 6770462
22106 303.05942 12532743 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO"
22107 304.06232 1958636
22108 387.12283 8155075 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False"
22109 388.12631 1818413
22110 389.11948 2506720
22111 390.12341 613246
22112
22113 NAME: Vamidothion
22114 SCANNUMBER: -1
22115 RETENTIONTIME: -1
22116 RETENTIONINDEX: 2125.3
22117 PRECURSORMZ: 285.00922
22118 PRECURSORTYPE: [M]+
22119 IONMODE: Positive
22120 SPECTRUMTYPE: Centroid
22121 FORMULA: C8H18NO4PS2
22122 INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N
22123 INCHI:
22124 SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC
22125 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22126 COLLISIONENERGY: 70eV
22127 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22128 INSTRUMENTTYPE: GC-EI-Orbitrap
22129 IONIZATION: EI+
22130 LICENSE: CC BY-NC
22131 COMMENT:
22132 Num Peaks: 36
22133 78.99432 1761499 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True"
22134 82.07767 91730 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
22135 85.01063 676909 "Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S"
22136 86.05999 590415 "Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True"
22137 87.02628 2042941 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True"
22138 87.06783 8802697
22139 88.03408 1194355 "Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False"
22140 89.03854 88369
22141 92.98274 94574 "Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True"
22142 93.0573 92966 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
22143 104.06198 103789 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
22144 104.98264 105190 "Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2"
22145 105.06985 133580 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
22146 109.0049 989636 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
22147 110.96635 238325 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True"
22148 111.97417 837553
22149 112.07562 745115 "Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO"
22150 114.01337 114046 "Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False"
22151 114.05493 103956 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
22152 114.06748 100398 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
22153 117.06978 374876
22154 118.07758 228037 "Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP"
22155 119.03986 381735
22156 119.08547 379991
22157 124.98201 1690348 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
22158 126.06738 99661 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
22159 127.01539 792539 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
22160 141.98479 1135769 "Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False"
22161 142.99257 1024330 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True"
22162 145.05551 1115136 "Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False"
22163 146.06331 651452 "Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True"
22164 146.07248 533679 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP"
22165 147.08031 118499
22166 164.06226 729582
22167 169.00821 624801 "Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True"
22168 205.10124 811171
22169
22170 NAME: Temephos
22171 SCANNUMBER: -1
22172 RETENTIONTIME: -1
22173 RETENTIONINDEX: 3218.5
22174 PRECURSORMZ: 465.9894
22175 PRECURSORTYPE: [M]+
22176 IONMODE: Positive
22177 SPECTRUMTYPE: Centroid
22178 FORMULA: C16H20O6P2S3
22179 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
22180 INCHI:
22181 SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC
22182 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22183 COLLISIONENERGY: 70eV
22184 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22185 INSTRUMENTTYPE: GC-EI-Orbitrap
22186 IONIZATION: EI+
22187 LICENSE: CC BY-NC
22188 COMMENT:
22189 Num Peaks: 62
22190 71.08549 1134488 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
22191 78.99432 19245276 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P"
22192 93.01 31096338 "Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True"
22193 109.00489 11284398 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True"
22194 115.05416 2087454 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
22195 124.98201 34245616 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True"
22196 127.01538 7815340 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
22197 139.05409 1904900 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
22198 142.99257 2523948 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True"
22199 159.02624 1734681 "Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5"
22200 160.03403 2117910 "Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5"
22201 171.02618 13190364 "Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5"
22202 172.03401 4382790
22203 172.97632 2263556 "Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2"
22204 184.0341 3457104
22205 187.02106 1844564 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
22206 197.04187 1248173
22207 198.04971 1467928
22208 199.02113 1675402 "Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True"
22209 200.02895 4360889 "Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False"
22210 201.03227 1047456
22211 202.98679 43912040 "Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2"
22212 204.00621 4256360
22213 213.99046 1466764
22214 214.99835 4551360 "Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2"
22215 215.05222 1192980 "Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS"
22216 216.00618 3289755
22217 217.00934 1847081
22218 229.01413 1667159 "Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2"
22219 230.02211 1571232
22220 230.99327 8252241 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
22221 232.00159 2385103
22222 232.94922 1159279 "Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True"
22223 246.97047 3110613 "Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3"
22224 247.97878 1280569 "Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5"
22225 248.98634 2284304 "Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2"
22226 261.9938 1198199
22227 263.00101 1816280 "Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S"
22228 313.01123 1525286 "Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True"
22229 324.00372 1106542
22230 325.0115 9459432 "Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True"
22231 326.01498 1793476
22232 339.02731 12351849 "Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2"
22233 340.03055 2925875
22234 341.00662 7417888 "Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True"
22235 355.97577 3098156
22236 356.02982 4465612
22237 356.98331 6399825 "Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3"
22238 357.03336 4822816 "Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2"
22239 357.98795 1529462
22240 372.00711 14221524
22241 373.01022 2306639
22242 374.00241 1735355
22243 402.04495 2828595
22244 402.99887 1124296 "Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True"
22245 433.00888 1921758 "Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True"
22246 434.01706 7245184
22247 435.02029 2128642
22248 465.98938 104399360 "Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False"
22249 466.99246 19230388
22250 467.98376 12487823
22251 468.98767 2450167
22252
22253 NAME: Methomyl
22254 SCANNUMBER: -1
22255 RETENTIONTIME: -1
22256 RETENTIONINDEX: 1568.5
22257 PRECURSORMZ: 162.09949
22258 PRECURSORTYPE: [M]+
22259 IONMODE: Positive
22260 SPECTRUMTYPE: Centroid
22261 FORMULA: C5H10N2O2S
22262 INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N
22263 INCHI:
22264 SMILES: CC(=NOC(=O)NC)SC
22265 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22266 COLLISIONENERGY: 70eV
22267 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22268 INSTRUMENTTYPE: GC-EI-Orbitrap
22269 IONIZATION: EI+
22270 LICENSE: CC BY-NC
22271 COMMENT:
22272 Num Peaks: 110
22273 73.02837 16903 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
22274 76.03072 10458
22275 77.03852 55828
22276 79.04975 9290 "Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2"
22277 80.06199 26028
22278 85.02839 39961 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
22279 86.03612 19040 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
22280 87.06782 13790
22281 88.02151 891636 "Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True"
22282 88.05184 23965 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2"
22283 89.03852 58366
22284 90.04639 36426
22285 95.04911 12836
22286 96.04435 12292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
22287 96.05692 12003
22288 97.0648 30023
22289 102.04636 14828
22290 104.06197 10082
22291 105.02425 457739
22292 105.06984 231677
22293 106.04126 14948
22294 115.03893 44487
22295 115.05416 110491 "Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S"
22296 118.07757 27282
22297 120.09324 13559
22298 123.1167 13288
22299 124.0518 9471
22300 126.06743 26437
22301 127.05403 21356 "Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S"
22302 128.06192 77271
22303 129.06975 239503
22304 130.07762 33011
22305 131.04901 20150
22306 132.09323 16869
22307 134.03607 11341
22308 134.99275 13054
22309 135.08029 23792
22310 136.08372 16033
22311 137.13235 10747
22312 140.05753 10718
22313 142.07762 12961
22314 144.09322 54131
22315 145.06471 9847
22316 147.08029 22776
22317 150.04625 18080
22318 150.14023 12118
22319 152.06198 15326
22320 153.03688 10087
22321 153.06973 78116
22322 154.07759 15069
22323 159.08032 16618
22324 159.11673 21460
22325 160.08821 13309
22326 161.09598 13148
22327 162.96973 13344
22328 163.14796 21051
22329 164.15591 11764
22330 165.06982 308223
22331 165.16376 27323
22332 167.08142 17013
22333 169.10101 30034
22334 170.07248 14421
22335 171.08046 14937
22336 171.11664 75656
22337 172.0881 18253
22338 180.95346 19239
22339 181.08563 17233
22340 183.08037 19542
22341 184.08824 66415
22342 185.09598 80318
22343 186.14015 47005
22344 187.14798 18287
22345 189.16353 12051
22346 190.09846 13558
22347 191.10634 19138
22348 191.1429 20717
22349 192.98039 29366
22350 193.01683 16227
22351 196.98486 20168
22352 198.10402 15117
22353 199.04224 13591
22354 199.14815 21083
22355 200.10414 22073
22356 201.18477 28535
22357 204.1144 11431
22358 207.10172 13284
22359 208.07289 17885
22360 208.12437 13806
22361 209.1326 9982
22362 210.10397 15635
22363 211.0752 9773
22364 213.09102 31085
22365 215.08533 9632
22366 216.09352 9217
22367 217.12218 20392
22368 221.08461 22414
22369 222.08371 9288
22370 223.09651 10435
22371 223.13255 15717
22372 225.04279 20057
22373 226.99532 20128
22374 227.0397 12919
22375 237.14844 13509
22376 241.12259 9214
22377 266.99887 24916
22378 281.051 11337
22379 301.01419 24282
22380 302.01346 9684
22381 325.98633 10304
22382 434.99991 28265
22383
22384 NAME: Ethiofencarb
22385 SCANNUMBER: -1
22386 RETENTIONTIME: -1
22387 RETENTIONINDEX: 1850.2
22388 PRECURSORMZ: 169.06355
22389 PRECURSORTYPE: [M]+
22390 IONMODE: Positive
22391 SPECTRUMTYPE: Centroid
22392 FORMULA: C11H15NO2S
22393 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
22394 INCHI:
22395 SMILES: CCSCC1=CC=CC=C1OC(=O)NC
22396 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22397 COLLISIONENERGY: 70eV
22398 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22399 INSTRUMENTTYPE: GC-EI-Orbitrap
22400 IONIZATION: EI+
22401 LICENSE: CC BY-NC
22402 COMMENT:
22403 Num Peaks: 15
22404 77.03855 13985773 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
22405 78.04641 6440518 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
22406 79.05421 13785747 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
22407 91.05423 1772922 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
22408 95.04913 2584242 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
22409 107.04911 132476440 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
22410 108.05238 18012446
22411 109.01057 2088900 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
22412 121.01058 1346309 "Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
22413 137.00552 3483633 "Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True"
22414 139.02115 4352836 "Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True"
22415 165.07846 1702527 "Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False"
22416 168.0603 31533380
22417 169.06355 2692264
22418 170.05605 1511835
22419
22420 NAME: Furathiocarb
22421 SCANNUMBER: -1
22422 RETENTIONTIME: -1
22423 RETENTIONINDEX: 2521
22424 PRECURSORMZ: 382.15558
22425 PRECURSORTYPE: [M]+
22426 IONMODE: Positive
22427 SPECTRUMTYPE: Centroid
22428 FORMULA: C18H26N2O5S
22429 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
22430 INCHI:
22431 SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
22432 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22433 COLLISIONENERGY: 70eV
22434 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22435 INSTRUMENTTYPE: GC-EI-Orbitrap
22436 IONIZATION: EI+
22437 LICENSE: CC BY-NC
22438 COMMENT:
22439 Num Peaks: 56
22440 69.06985 1386066 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
22441 71.08551 3755809 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
22442 77.03856 3975737 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
22443 79.05421 3165082 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
22444 85.10116 5179414 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
22445 87.02631 1468709 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
22446 89.03855 1539374 "Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
22447 90.03722 2217198 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
22448 91.05422 11894774 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
22449 92.05756 1394778
22450 93.06989 1410134 "Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
22451 95.08552 7189710 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
22452 99.1168 1270370 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
22453 103.0542 2929442 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
22454 105.06987 5818624 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
22455 107.0491 56054476 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
22456 108.05243 4446112
22457 115.05419 7947455 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
22458 116.062 1611226 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
22459 117.06982 11683592 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
22460 118.07314 1569808
22461 119.0491 2131511 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
22462 121.06475 3057800 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
22463 122.03616 1751599 "Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
22464 123.04398 3244946 "Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True"
22465 125.00553 3990712 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
22466 127.05416 1116936 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
22467 131.04912 3993712 "Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
22468 133.06476 1922914 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True"
22469 134.0726 1236388 "Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False"
22470 135.08034 111409800 "Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
22471 136.08372 10984663
22472 137.08699 1202730
22473 145.06476 12709637 "Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
22474 146.0725 2713162 "Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
22475 147.04393 3844233 "Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True"
22476 148.05179 2501031 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
22477 149.05968 6654334 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
22478 151.02109 1750528 "Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS"
22479 161.05971 7214270 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
22480 162.06752 3136184 "Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False"
22481 163.07527 103087264 "Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
22482 164.07866 18667888
22483 165.03673 3103722 "Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS"
22484 165.0865 1646423 "Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4"
22485 166.04459 2713860
22486 167.05244 9196738 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
22487 179.01607 4028577 "Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S"
22488 194.0396 72505904
22489 195.04282 9999388
22490 196.03536 4343693
22491 252.06877 1730040 "Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True"
22492 325.13416 25737232
22493 326.13763 4317245
22494 327.12961 1470922
22495 382.15558 3003258 "Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False"
22496
22497 NAME: Methabenzthiazuron
22498 SCANNUMBER: -1
22499 RETENTIONTIME: -1
22500 RETENTIONINDEX: 1648.3
22501 PRECURSORMZ: 164.0401
22502 PRECURSORTYPE: [M]+
22503 IONMODE: Positive
22504 SPECTRUMTYPE: Centroid
22505 FORMULA: C10H11N3OS
22506 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
22507 INCHI:
22508 SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1
22509 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22510 COLLISIONENERGY: 70eV
22511 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22512 INSTRUMENTTYPE: GC-EI-Orbitrap
22513 IONIZATION: EI+
22514 LICENSE: CC BY-NC
22515 COMMENT:
22516 Num Peaks: 26
22517 68.97929 631688 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
22518 69.98714 244080
22519 77.03852 264525 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
22520 78.04639 497256 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
22521 80.97932 260910 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
22522 81.98714 868671
22523 84.00283 261645
22524 90.03382 261541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
22525 91.05419 1043948 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
22526 92.97934 240958 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
22527 94.99496 581942 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
22528 96.00276 1716976
22529 105.06985 873641 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
22530 108.00275 3784398
22531 109.01062 1955145 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
22532 109.99857 278518
22533 122.00581 999567 "Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
22534 134.00578 341889 "Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True"
22535 135.01364 10130628
22536 136.02145 23248198 "Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
22537 137.02476 2320304
22538 138.0172 1133810
22539 163.03238 5217990 "Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True"
22540 164.0401 15450225
22541 165.0435 1194566
22542 166.036 491996
22543
22544 NAME: Methiocarb
22545 SCANNUMBER: -1
22546 RETENTIONTIME: -1
22547 RETENTIONINDEX: 1946.6
22548 PRECURSORMZ: 225.08166
22549 PRECURSORTYPE: [M]+
22550 IONMODE: Positive
22551 SPECTRUMTYPE: Centroid
22552 FORMULA: C11H15NO2S
22553 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
22554 INCHI:
22555 SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC
22556 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22557 COLLISIONENERGY: 70eV
22558 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22559 INSTRUMENTTYPE: GC-EI-Orbitrap
22560 IONIZATION: EI+
22561 LICENSE: CC BY-NC
22562 COMMENT:
22563 Num Peaks: 20
22564 77.03853 3679844 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
22565 79.05419 2242575 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
22566 91.05419 16918664 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
22567 92.05753 2210680
22568 107.0491 5768896 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
22569 109.06475 44678736 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
22570 110.06806 3590627
22571 121.0647 2921154 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
22572 123.02618 3293473 "Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S"
22573 124.03404 1752501
22574 125.04188 2111866 "Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S"
22575 135.08028 2710962 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
22576 139.05748 2773885 "Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True"
22577 151.02118 2370521 "Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True"
22578 153.03673 83517400 "Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True"
22579 154.03999 7618847
22580 155.03247 3995412
22581 168.06024 138484912
22582 169.06343 14501371
22583 170.05591 6941388
22584
22585 NAME: Tebuthiuron
22586 SCANNUMBER: -1
22587 RETENTIONTIME: -1
22588 RETENTIONINDEX: 1523.2
22589 PRECURSORMZ: 171.08237
22590 PRECURSORTYPE: [M]+
22591 IONMODE: Positive
22592 SPECTRUMTYPE: Centroid
22593 FORMULA: C9H16N4OS
22594 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
22595 INCHI:
22596 SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
22597 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
22598 COLLISIONENERGY: 70eV
22599 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
22600 INSTRUMENTTYPE: GC-EI-Orbitrap
22601 IONIZATION: EI+
22602 LICENSE: CC BY-NC
22603 COMMENT:
22604 Num Peaks: 19
22605 67.05419 151446 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
22606 70.07768 203392 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
22607 71.08548 521147 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
22608 72.98545 221499 "Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True"
22609 74.00585 894383 "Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True"
22610 82.07766 217385 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
22611 83.08547 411034 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
22612 85.01058 243275 "Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True"
22613 85.10112 1191847 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
22614 87.02628 713629 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True"
22615 88.00893 909324
22616 89.01674 1201514 "Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True"
22617 97.10114 375450 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
22618 129.0354 802892 "Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O"
22619 156.05882 14589671 "Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True"
22620 157.06204 980924
22621 158.05467 646776
22622 171.08237 2772215 "Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False"
22623 172.08536 167281
22624 8442
22625 NAME: Iprovalicarb isomer 2 8443 NAME: Iprovalicarb isomer 2
22626 SCANNUMBER: -1 8444 SCANNUMBER: -1
22627 RETENTIONTIME: -1 8445 RETENTIONTIME: -1
22628 RETENTIONINDEX: 2205.1 8446 RETENTIONINDEX: 2205.1
23211 167.10057 19252846 9029 167.10057 19252846
23212 193.0845 5387972 9030 193.0845 5387972
23213 238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" 9031 238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"
23214 239.14543 3816677 9032 239.14543 3816677
23215 9033
23216 NAME: Siduron
23217 SCANNUMBER: -1
23218 RETENTIONTIME: -1
23219 RETENTIONINDEX: 2153.5
23220 PRECURSORMZ: 232.15689
23221 PRECURSORTYPE: [M]+
23222 IONMODE: Positive
23223 SPECTRUMTYPE: Centroid
23224 FORMULA: C14H20N2O
23225 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
23226 INCHI:
23227 SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2
23228 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23229 COLLISIONENERGY: 70eV
23230 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23231 INSTRUMENTTYPE: GC-EI-Orbitrap
23232 IONIZATION: EI+
23233 LICENSE: CC BY-NC
23234 COMMENT:
23235 Num Peaks: 14
23236 67.05419 99445 "Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
23237 71.08549 612882 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
23238 85.10113 824194 "Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
23239 92.06203 194851 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
23240 93.05728 6788505 "Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
23241 94.06062 462636
23242 99.11676 168947 "Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True"
23243 113.13238 107321 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
23244 119.03651 117681
23245 135.08031 192830 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
23246 136.0518 68106
23247 137.07086 112688 "Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True"
23248 137.13245 79465 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
23249 232.15689 102676 "Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False"
23250
23251 NAME: Bendiocarb
23252 SCANNUMBER: -1
23253 RETENTIONTIME: -1
23254 RETENTIONINDEX: 1647.1
23255 PRECURSORMZ: 223.08376
23256 PRECURSORTYPE: [M]+
23257 IONMODE: Positive
23258 SPECTRUMTYPE: Centroid
23259 FORMULA: C11H13NO4
23260 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
23261 INCHI:
23262 SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C
23263 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23264 COLLISIONENERGY: 70eV
23265 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23266 INSTRUMENTTYPE: GC-EI-Orbitrap
23267 IONIZATION: EI+
23268 LICENSE: CC BY-NC
23269 COMMENT:
23270 Num Peaks: 13
23271 79.0178 2674740 "Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O"
23272 80.0256 3727043
23273 97.02838 4065354 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
23274 108.02048 9962600 "Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False"
23275 123.04394 7407444 "Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
23276 125.02327 3907762 "Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True"
23277 126.03101 45781164 "Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False"
23278 127.03434 2945581
23279 151.03885 174249984 "Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True"
23280 152.04207 15114299
23281 166.06235 69684752 "Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False"
23282 167.06564 6971254
23283 223.08376 4389550 "Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False"
23284
23285 NAME: Bifenazate
23286 SCANNUMBER: -1
23287 RETENTIONTIME: -1
23288 RETENTIONINDEX: 2450.2
23289 PRECURSORMZ: 300.14673
23290 PRECURSORTYPE: [M]+
23291 IONMODE: Positive
23292 SPECTRUMTYPE: Centroid
23293 FORMULA: C17H20N2O3
23294 INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N
23295 INCHI:
23296 SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC
23297 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23298 COLLISIONENERGY: 70eV
23299 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23300 INSTRUMENTTYPE: GC-EI-Orbitrap
23301 IONIZATION: EI+
23302 LICENSE: CC BY-NC
23303 COMMENT:
23304 Num Peaks: 66
23305 75.02295 99946 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
23306 76.03072 185996 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
23307 77.03854 345346 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23308 78.04639 111255 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
23309 87.04404 102639 "Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True"
23310 88.03073 87476 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
23311 89.03853 296734 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
23312 91.05421 266342 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
23313 102.04636 1411034 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
23314 103.05418 153452 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
23315 105.06986 169408 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
23316 113.03846 254164 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
23317 114.06748 165613 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
23318 115.05417 1357934 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23319 116.06199 185896 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
23320 117.0698 106168 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
23321 126.04634 477465
23322 127.0541 609940 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
23323 128.06194 1411508 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
23324 129.06975 482543 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
23325 139.05414 3288778 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
23326 140.06194 1401458
23327 141.06975 1616778 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
23328 142.07765 219882
23329 143.08545 97682 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
23330 145.06474 137566 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
23331 150.04637 360496
23332 151.05415 1038556 "Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True"
23333 152.06197 7668422
23334 153.06973 5684646 "Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
23335 154.06514 1818145 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
23336 155.08539 5255336 "Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
23337 156.08077 2787412 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
23338 157.08392 311099
23339 165.06987 657926 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
23340 166.07764 475542 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
23341 167.07298 778693 "Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False"
23342 168.05692 2869869
23343 169.0647 2047825 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
23344 170.07245 2543946
23345 171.08032 529917 "Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True"
23346 179.06033 395276 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
23347 181.07587 546105 "Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True"
23348 182.06007 1270673 "Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
23349 183.08044 2899049 "Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
23350 184.07567 4053838 "Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True"
23351 185.09602 572821 "Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True"
23352 193.07599 186727 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
23353 195.08038 100971 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
23354 196.07562 8507207 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
23355 197.08345 2791030
23356 198.09125 877238 "Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True"
23357 199.0865 5655238 "Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True"
23358 199.09895 1067050
23359 200.08984 707770
23360 211.08652 1350257 "Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True"
23361 212.08308 175521 "Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2"
23362 213.10208 799495 "Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True"
23363 214.10997 3395173 "Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False"
23364 215.11333 491602
23365 240.08899 205444
23366 258.09982 7514226
23367 259.10315 1158708
23368 260.10538 93623
23369 300.14673 4697805 "Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False"
23370 301.15012 821922
23371
23372 NAME: Carbofuran
23373 SCANNUMBER: -1
23374 RETENTIONTIME: -1
23375 RETENTIONINDEX: 1703.8
23376 PRECURSORMZ: 221.1048
23377 PRECURSORTYPE: [M]+
23378 IONMODE: Positive
23379 SPECTRUMTYPE: Centroid
23380 FORMULA: C12H15NO3
23381 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
23382 INCHI:
23383 SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
23384 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23385 COLLISIONENERGY: 70eV
23386 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23387 INSTRUMENTTYPE: GC-EI-Orbitrap
23388 IONIZATION: EI+
23389 LICENSE: CC BY-NC
23390 COMMENT:
23391 Num Peaks: 34
23392 77.03859 4599846 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
23393 78.04644 1583061 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
23394 79.05425 1928751 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
23395 91.05427 9609444 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
23396 93.06995 3580796 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
23397 94.04137 4262186 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
23398 95.04919 2240296 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
23399 103.05425 11398406 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
23400 104.06207 1216744 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
23401 105.06993 1697003 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
23402 107.04917 5784921 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
23403 110.03628 1282573 "Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2"
23404 115.05427 3969447 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23405 116.06206 1004480 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
23406 117.06989 6092492 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
23407 118.0777 3970483
23408 119.0856 2073963 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
23409 121.06481 17876296 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
23410 122.03622 16433522 "Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False"
23411 123.04401 14313861 "Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True"
23412 124.04746 1391550
23413 131.04916 21452668 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True"
23414 132.0525 2448547
23415 135.08041 3415573 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True"
23416 136.05194 1210396 "Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False"
23417 145.06485 6384264 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
23418 146.07265 10803196 "Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
23419 147.08041 8954100 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True"
23420 148.05185 1528119 "Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False"
23421 149.05975 64815004 "Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True"
23422 150.06306 6447718
23423 163.07547 2167101 "Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True"
23424 164.08327 99001672 "Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False"
23425 165.08655 10703980
23426
23427 NAME: Cycluron
23428 SCANNUMBER: -1
23429 RETENTIONTIME: -1
23430 RETENTIONINDEX: 1752.2
23431 PRECURSORMZ: 198.17252
23432 PRECURSORTYPE: [M]+
23433 IONMODE: Positive
23434 SPECTRUMTYPE: Centroid
23435 FORMULA: C11H22N2O
23436 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
23437 INCHI:
23438 SMILES: CN(C)C(=O)NC1CCCCCCC1
23439 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23440 COLLISIONENERGY: 70eV
23441 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23442 INSTRUMENTTYPE: GC-EI-Orbitrap
23443 IONIZATION: EI+
23444 LICENSE: CC BY-NC
23445 COMMENT:
23446 Num Peaks: 26
23447 72.04433 6710635 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
23448 73.02837 162125
23449 79.0542 142565 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
23450 82.07768 93334 "Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False"
23451 84.09334 97522 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False"
23452 88.06308 239941
23453 89.07088 3081396 "Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
23454 90.03378 85946 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
23455 98.03619 215189
23456 98.10897 85978 "Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False"
23457 99.05523 1567624 "Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True"
23458 100.05858 114198
23459 101.07092 226395 "Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True"
23460 113.07084 532942 "Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True"
23461 115.05417 152058 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23462 126.12766 787098 "Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True"
23463 127.08649 988962 "Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True"
23464 127.14806 111815 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
23465 141.01454 506209
23466 141.06973 421907 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
23467 154.12251 1272859 "Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True"
23468 155.11774 367485 "Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True"
23469 156.09326 79502
23470 169.13345 957905 "Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True"
23471 170.1368 70713
23472 198.17252 298360 "Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False"
23473
23474 NAME: Diethofencarb
23475 SCANNUMBER: -1
23476 RETENTIONTIME: -1
23477 RETENTIONINDEX: 1966.6
23478 PRECURSORMZ: 267.14624
23479 PRECURSORTYPE: [M]+
23480 IONMODE: Positive
23481 SPECTRUMTYPE: Centroid
23482 FORMULA: C14H21NO4
23483 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
23484 INCHI:
23485 SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
23486 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23487 COLLISIONENERGY: 70eV
23488 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23489 INSTRUMENTTYPE: GC-EI-Orbitrap
23490 IONIZATION: EI+
23491 LICENSE: CC BY-NC
23492 COMMENT:
23493 Num Peaks: 44
23494 68.04941 3142485 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
23495 77.03852 1110005 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
23496 78.03378 1743845 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
23497 79.04157 4317150 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N"
23498 80.01302 3393501 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
23499 85.10112 1279479 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
23500 95.0855 1314518 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
23501 96.0443 35794292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
23502 97.02835 9276915 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2"
23503 106.02866 2907204 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
23504 107.04904 1336429 "Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
23505 122.02355 6566190 "Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2"
23506 123.03136 4552375 "Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2"
23507 124.03921 87851664 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
23508 125.04695 26789568
23509 126.05031 1827166
23510 134.0235 2611787 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
23511 136.0392 2520894 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
23512 150.01849 10308320 "Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3"
23513 151.02629 15848021
23514 152.07048 16005690 "Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True"
23515 153.07826 4525894 "Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False"
23516 154.04973 1451664 "Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3"
23517 162.01849 1185088 "Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3"
23518 166.08621 2129335 "Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True"
23519 168.02904 82058472 "Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4"
23520 169.03668 41305784
23521 170.04002 3300533
23522 178.04973 1040856 "Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True"
23523 179.05757 4023424
23524 180.06532 3633918 "Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True"
23525 180.10175 6925052 "Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True"
23526 181.10959 2186739 "Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False"
23527 195.05252 1707797
23528 196.06033 52051608 "Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True"
23529 197.0681 53869100
23530 198.07138 5221829
23531 207.08893 4636434
23532 208.09672 2530356 "Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True"
23533 225.09935 104039696
23534 226.10263 10941497
23535 238.10718 2606344 "Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True"
23536 267.14624 73925880 "Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False"
23537 268.1496 10954290
23538
23539 NAME: Diflubenzuron
23540 SCANNUMBER: -1
23541 RETENTIONTIME: -1
23542 RETENTIONINDEX: 1298.9
23543 PRECURSORMZ: 158.03662
23544 PRECURSORTYPE: [M]+
23545 IONMODE: Positive
23546 SPECTRUMTYPE: Centroid
23547 FORMULA: C14H9ClF2N2O2
23548 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
23549 INCHI:
23550 SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
23551 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23552 COLLISIONENERGY: 70eV
23553 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23554 INSTRUMENTTYPE: GC-EI-Orbitrap
23555 IONIZATION: EI+
23556 LICENSE: CC BY-NC
23557 COMMENT:
23558 Num Peaks: 11
23559 88.01186 841664
23560 93.01351 1108475 "Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True"
23561 94.02132 695205
23562 113.01965 2460390 "Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
23563 114.02753 1762400
23564 141.01456 68786584 "Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True"
23565 141.02559 10413919 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
23566 142.0179 5107510
23567 142.02905 689893
23568 157.03334 10140829 "Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False"
23569 158.03662 757438
23570
23571 NAME: Fenobucarb
23572 SCANNUMBER: -1
23573 RETENTIONTIME: -1
23574 RETENTIONINDEX: 1582
23575 PRECURSORMZ: 176.0831
23576 PRECURSORTYPE: [M]+
23577 IONMODE: Positive
23578 SPECTRUMTYPE: Centroid
23579 FORMULA: C12H17NO2
23580 INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N
23581 INCHI:
23582 SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC
23583 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23584 COLLISIONENERGY: 70eV
23585 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23586 INSTRUMENTTYPE: GC-EI-Orbitrap
23587 IONIZATION: EI+
23588 LICENSE: CC BY-NC
23589 COMMENT:
23590 Num Peaks: 15
23591 77.03851 12413588 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23592 79.05418 2770657 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
23593 91.05418 27233766 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
23594 92.05753 2408918
23595 93.06984 23636872 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
23596 94.07318 2415164
23597 103.05415 11250270 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
23598 107.04906 13986535 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
23599 115.05415 3995070 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23600 119.04916 2507454 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
23601 121.06467 219477808 "Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
23602 122.06789 19132906
23603 135.08028 2299688 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
23604 150.10379 34745016
23605 151.10715 3701689
23606
23607 NAME: Dioxacarb
23608 SCANNUMBER: -1
23609 RETENTIONTIME: -1
23610 RETENTIONINDEX: 1872.8
23611 PRECURSORMZ: 199.16904
23612 PRECURSORTYPE: [M]+
23613 IONMODE: Positive
23614 SPECTRUMTYPE: Centroid
23615 FORMULA: C11H13NO4
23616 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
23617 INCHI:
23618 SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2
23619 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23620 COLLISIONENERGY: 70eV
23621 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23622 INSTRUMENTTYPE: GC-EI-Orbitrap
23623 IONIZATION: EI+
23624 LICENSE: CC BY-NC
23625 COMMENT:
23626 Num Peaks: 28
23627 71.08548 895415 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
23628 73.02837 5156798 "Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True"
23629 76.03072 1214276 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
23630 77.03852 3093192 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23631 78.04636 1087939 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
23632 79.05418 1180550 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
23633 85.10112 1315713 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
23634 87.04404 684152 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
23635 91.05419 1105777 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
23636 92.02561 2237749 "Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False"
23637 93.03347 1386509 "Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
23638 94.04128 4104931 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
23639 95.08548 823342 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
23640 104.0256 3619733 "Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False"
23641 105.03346 2695674 "Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True"
23642 107.04908 4141914 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
23643 120.02057 2257838 "Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False"
23644 121.0283 55113548 "Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True"
23645 122.03603 13049357 "Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False"
23646 123.03946 1459704
23647 135.04392 2120256 "Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True"
23648 148.05171 1267145 "Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False"
23649 149.05963 13398262 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True"
23650 150.06299 1092220
23651 163.06265 574004 "Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False"
23652 165.05456 49838276 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True"
23653 166.06229 17349064 "Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False"
23654 167.06552 1508898
23655
23656 NAME: Promecarb
23657 SCANNUMBER: -1
23658 RETENTIONTIME: -1
23659 RETENTIONINDEX: 1652.7
23660 PRECURSORMZ: 195.117
23661 PRECURSORTYPE: [M]+
23662 IONMODE: Positive
23663 SPECTRUMTYPE: Centroid
23664 FORMULA: C12H17NO2
23665 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
23666 INCHI:
23667 SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C
23668 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23669 COLLISIONENERGY: 70eV
23670 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23671 INSTRUMENTTYPE: GC-EI-Orbitrap
23672 IONIZATION: EI+
23673 LICENSE: CC BY-NC
23674 COMMENT:
23675 Num Peaks: 20
23676 77.03855 5389458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
23677 79.05421 4090008 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
23678 91.05421 21675608 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
23679 103.0542 2566290 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
23680 105.06989 10299226 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
23681 107.04911 5100890 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
23682 107.0855 27567084 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
23683 108.08883 3353966
23684 115.0542 12342703 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23685 116.0575 2082300
23686 117.06982 7053990 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
23687 119.08553 1834687 "Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
23688 121.06476 6581492 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
23689 122.07254 13670228 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
23690 133.0648 4368926 "Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
23691 135.08032 165909760 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
23692 136.08368 15962610
23693 149.09615 1761594 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True"
23694 150.10387 89620784
23695 151.10716 8557540
23696
23697 NAME: Fenoxycarb
23698 SCANNUMBER: -1
23699 RETENTIONTIME: -1
23700 RETENTIONINDEX: 2487.8
23701 PRECURSORMZ: 301.13068
23702 PRECURSORTYPE: [M]+
23703 IONMODE: Positive
23704 SPECTRUMTYPE: Centroid
23705 FORMULA: C17H19NO4
23706 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
23707 INCHI:
23708 SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2
23709 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23710 COLLISIONENERGY: 70eV
23711 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23712 INSTRUMENTTYPE: GC-EI-Orbitrap
23713 IONIZATION: EI+
23714 LICENSE: CC BY-NC
23715 COMMENT:
23716 Num Peaks: 37
23717 70.07765 1755769 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
23718 71.08546 2658790 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
23719 77.0385 11057577 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23720 78.04635 2880218 "Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
23721 81.06983 2285834 "Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
23722 85.10111 4362068 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
23723 88.03922 140718160 "Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
23724 89.04253 5962824
23725 91.05415 2521729 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
23726 99.11673 1655671 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
23727 109.02835 2983939 "Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True"
23728 109.10112 3025634 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
23729 115.05416 17305354 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23730 116.07047 96486752 "Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True"
23731 117.07376 5564396
23732 120.04428 1720574 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
23733 128.0619 7984453 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
23734 129.0697 15824509 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
23735 130.07754 3271760
23736 131.04901 2605722 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
23737 135.0677 2265663 "Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False"
23738 135.11665 2562884 "Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
23739 139.05406 2998958 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
23740 141.06969 7595348 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
23741 155.06024 1440407
23742 157.06468 10109855 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
23743 158.07246 13152171
23744 159.07585 1627390
23745 168.05681 2081407
23746 183.08035 2168386 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
23747 185.05962 8958082 "Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
23748 186.06737 60494452
23749 187.07071 8388385
23750 212.08304 2846278 "Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
23751 255.08872 22233370
23752 256.0975 8685383 "Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True"
23753 257.10028 1498082
23754
23755 NAME: Indoxacarb
23756 SCANNUMBER: -1
23757 RETENTIONTIME: -1
23758 RETENTIONINDEX: 3019.3
23759 PRECURSORMZ: 527.06891
23760 PRECURSORTYPE: [M]+
23761 IONMODE: Positive
23762 SPECTRUMTYPE: Centroid
23763 FORMULA: C22H17ClF3N3O7
23764 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
23765 INCHI:
23766 SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
23767 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23768 COLLISIONENERGY: 70eV
23769 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23770 INSTRUMENTTYPE: GC-EI-Orbitrap
23771 IONIZATION: EI+
23772 LICENSE: CC BY-NC
23773 COMMENT:
23774 Num Peaks: 141
23775 68.99461 534984 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
23776 75.0229 801985 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
23777 77.03855 676292 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23778 78.03384 2076638 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N"
23779 81.01469 394429 "Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O"
23780 83.02916 515358 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
23781 86.0236 1072165 "Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2"
23782 87.02295 768522 "Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True"
23783 88.03931 1742412 "Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True"
23784 89.03858 897130 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
23785 90.03382 936743 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
23786 95.08553 1214775 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
23787 97.1012 738796 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
23788 104.06206 1560146 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
23789 106.02876 3721691 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
23790 113.03852 3197673 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
23791 114.03384 6353765 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
23792 115.05422 4144096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23793 116.06202 2039473 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
23794 120.09335 386268 "Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3"
23795 122.06001 662275 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
23796 122.10898 765456 "Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3"
23797 122.99956 5191512 "Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True"
23798 123.99477 998405 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
23799 124.9966 1806801 "Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2"
23800 127.05422 1347870 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
23801 128.062 2388182 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
23802 129.06981 1236987 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
23803 130.07761 969112 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
23804 131.08553 435741 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
23805 132.04431 1548395 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
23806 134.02362 6956070 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
23807 135.02682 549134
23808 135.0805 554868 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
23809 136.00746 3343267 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
23810 137.01064 442518
23811 138.00442 1043980
23812 139.03096 499155 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
23813 140.04939 387672 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
23814 141.0699 408175 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
23815 142.04141 1453788 "Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O"
23816 146.07266 410766 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
23817 146.99956 548044 "Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True"
23818 147.06561 617185
23819 148.0074 2567959 "Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False"
23820 149.01534 16674999 "Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
23821 150.01051 38160012 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
23822 151.01256 6002939
23823 152.00752 11879960 "Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N"
23824 152.01564 404650
23825 153.0108 1365042
23826 155.0601 546540 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
23827 157.02841 2062293 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
23828 160.05048 1423102 "Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2"
23829 162.01048 3318275 "Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True"
23830 162.02309 434160 "Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3"
23831 163.0309 2921033 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
23832 164.02611 6301882 "Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True"
23833 165.03401 7425025 "Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False"
23834 166.02318 2415794 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
23835 166.03754 593597
23836 167.03108 2200038
23837 168.02107 507028
23838 175.02397 1700860 "Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False"
23839 176.00235 8018320 "Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False"
23840 177.01019 6234392 "Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True"
23841 177.99936 3830269 "Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O"
23842 178.02928 429869 "Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4"
23843 179.00716 1397919
23844 179.02582 3824822 "Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True"
23845 180.0211 1464808 "Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True"
23846 181.02284 598797
23847 185.07088 1149448 "Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O"
23848 188.03177 949468 "Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6"
23849 189.0213 3160180 "Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4"
23850 190.04738 6207542 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
23851 191.01846 1926241
23852 191.03699 572171 "Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4"
23853 192.02101 2847916 "Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True"
23854 193.02902 1624225 "Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False"
23855 194.03671 1325734 "Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True"
23856 195.02081 1074764 "Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True"
23857 203.01883 36459584 "Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
23858 204.0221 6095560
23859 205.01642 2622322
23860 206.0004 1884560 "Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True"
23861 207.02081 7563582 "Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True"
23862 208.02388 1057081
23863 209.01781 2273758 "Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2"
23864 216.99251 839824 "Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False"
23865 218.04245 27265702 "Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
23866 219.03204 9909647 "Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5"
23867 220.03467 1044615
23868 221.0291 3906336 "Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False"
23869 221.04759 1588212 "Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O"
23870 222.03171 3975402 "Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True"
23871 223.01553 2001374 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True"
23872 224.02862 1370069 "Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2"
23873 230.99562 1142842 "Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2"
23874 232.00351 13046395 "Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False"
23875 233.00546 2611990
23876 234.00055 3984319 "Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4"
23877 235.04509 9967069 "Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False"
23878 236.04768 1775063
23879 237.04246 755503
23880 238.02618 751260 "Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True"
23881 245.05328 1847239
23882 248.0109 1674337 "Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3"
23883 248.98862 383979 "Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4"
23884 250.02661 655709 "Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True"
23885 252.04179 430593 "Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True"
23886 259.99835 943565 "Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False"
23887 261.04822 1063463 "Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True"
23888 261.99545 611612 "Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5"
23889 262.03207 396742 "Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True"
23890 263.02188 2271992 "Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True"
23891 264.02966 15966383 "Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False"
23892 265.01987 714166 "Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4"
23893 265.03754 3392924
23894 266.0267 4981454 "Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5"
23895 266.99908 783587 "Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5"
23896 278.06351 779103 "Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4"
23897 279.05914 1286307 "Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True"
23898 289.04303 4372278 "Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True"
23899 290.04575 493354
23900 321.0693 4941843 "Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5"
23901 322.07318 588946
23902 357.04806 474871 "Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3"
23903 366.03793 3767676 "Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7"
23904 367.04187 717367
23905 368.03458 1121896
23906 424.04294 459488 "Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5"
23907 468.05713 2012242 "Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True"
23908 469.06088 421565
23909 470.05493 611706 "Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6"
23910 499.07523 4223521
23911 500.07913 956473
23912 501.0719 1360289
23913 527.06891 2237542 "Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True"
23914 528.07196 522505
23915 529.06592 697506
23916
23917 NAME: Iprovalicarb isomer 1
23918 SCANNUMBER: -1
23919 RETENTIONTIME: -1
23920 RETENTIONINDEX: 2168.3
23921 PRECURSORMZ: 320.98038
23922 PRECURSORTYPE: [M]+
23923 IONMODE: Positive
23924 SPECTRUMTYPE: Centroid
23925 FORMULA: C18H28N2O3
23926 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
23927 INCHI:
23928 SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
23929 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23930 COLLISIONENERGY: 70eV
23931 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23932 INSTRUMENTTYPE: GC-EI-Orbitrap
23933 IONIZATION: EI+
23934 LICENSE: CC BY-NC
23935 COMMENT:
23936 Num Peaks: 34
23937 72.08074 14519205 "Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
23938 73.08411 697146
23939 77.03855 1837176 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
23940 78.04641 742947 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
23941 79.05423 695481 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
23942 91.05422 14242220 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
23943 92.05756 1252655
23944 93.06991 2146614 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
23945 98.06003 28330892 "Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
23946 99.06335 1647170
23947 102.04642 772286 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
23948 103.0542 1188774 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
23949 104.06201 1082611 "Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
23950 105.06988 815744 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
23951 114.12777 1750228 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
23952 115.05428 5741236 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
23953 115.08665 743835 "Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
23954 116.07058 63979284 "Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
23955 117.06981 14891238 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
23956 118.06505 5768904
23957 119.08548 32577108 "Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
23958 120.08071 8414821 "Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
23959 133.08855 778963 "Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
23960 134.09634 64237244 "Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
23961 135.09962 6608832
23962 143.08147 1694330 "Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
23963 144.06549 743789 "Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
23964 146.05998 3150845 "Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
23965 158.11757 6384783 "Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
23966 159.12086 866015
23967 160.07564 925321 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
23968 174.09135 1944117 "Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
23969 202.12257 1851965 "Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
23970 217.14609 684693
23971
23972 NAME: Ametryn
23973 SCANNUMBER: -1
23974 RETENTIONTIME: -1
23975 RETENTIONINDEX: 1892
23976 PRECURSORMZ: 227.1199
23977 PRECURSORTYPE: [M]+
23978 IONMODE: Positive
23979 SPECTRUMTYPE: Centroid
23980 FORMULA: C9H17N5S
23981 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
23982 INCHI:
23983 SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C
23984 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
23985 COLLISIONENERGY: 70eV
23986 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
23987 INSTRUMENTTYPE: GC-EI-Orbitrap
23988 IONIZATION: EI+
23989 LICENSE: CC BY-NC
23990 COMMENT:
23991 Num Peaks: 65
23992 68.02433 9808235 "Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
23993 69.0447 4078254 "Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
23994 71.06036 3759593 "Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
23995 74.00588 3833089 "Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
23996 84.9855 5145961 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
23997 85.10119 1885945 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
23998 93.01962 2618563 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
23999 94.04 6076424 "Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True"
24000 95.03523 1799436 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
24001 95.08554 1709399 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
24002 96.05562 9752288 "Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
24003 97.07609 2119226 "Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
24004 97.1012 1281999 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
24005 98.53622 6570441
24006 99.00115 3492720 "Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
24007 100.00895 2233796
24008 102.01203 1403994 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
24009 110.0713 3731134 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
24010 111.05395 9167422
24011 112.06174 1730160 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
24012 116.0277 2250302 "Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
24013 117.04807 6287110 "Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True"
24014 122.07124 10020911 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
24015 123.06644 3065939 "Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
24016 127.00727 2391524 "Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
24017 128.02766 4312759 "Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
24018 136.08691 1872683 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
24019 137.08215 2509885 "Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
24020 138.07742 7687838 "Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
24021 139.08522 3917580
24022 140.09297 1770742 "Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
24023 141.02287 1683334 "Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
24024 142.04338 6155572 "Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True"
24025 144.05907 1841127 "Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
24026 152.02768 2076616 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
24027 152.09306 8828590 "Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
24028 153.02289 1943011 "Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True"
24029 153.1134 1270656 "Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True"
24030 155.03853 17006082 "Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
24031 156.03374 6285249 "Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
24032 157.04167 6153612
24033 166.10879 2167673 "Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True"
24034 168.088 1748061 "Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS"
24035 169.05429 7990112 "Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
24036 170.04948 50233000 "Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
24037 171.06981 10662595 "Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
24038 172.04526 2664676
24039 181.13219 2167730
24040 182.04959 1668567 "Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
24041 184.06522 25295068 "Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
24042 185.07297 40896188
24043 186.07631 4035499
24044 187.06874 1815347
24045 194.14006 2668936 "Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5"
24046 196.06517 1701454 "Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
24047 199.08858 3224344
24048 210.08073 2327735 "Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S"
24049 212.09642 86638008 "Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True"
24050 213.09966 7856254
24051 214.09215 4013275
24052 224.15065 1275124
24053 226.11214 9716749 "Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S"
24054 227.11986 118700784 "Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False"
24055 228.12334 13148933
24056 229.11568 5594496
24057
24058 NAME: Azoxystrobin
24059 SCANNUMBER: -1
24060 RETENTIONTIME: -1
24061 RETENTIONINDEX: 3076.1
24062 PRECURSORMZ: 403.11612
24063 PRECURSORTYPE: [M]+
24064 IONMODE: Positive
24065 SPECTRUMTYPE: Centroid
24066 FORMULA: C22H17N3O5
24067 INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N
24068 INCHI:
24069 SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
24070 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24071 COLLISIONENERGY: 70eV
24072 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24073 INSTRUMENTTYPE: GC-EI-Orbitrap
24074 IONIZATION: EI+
24075 LICENSE: CC BY-NC
24076 COMMENT:
24077 Num Peaks: 59
24078 75.02294 2466661 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
24079 77.03854 2049972 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
24080 83.08547 1249187 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
24081 89.03854 2287948 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
24082 90.0464 924740 "Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
24083 95.0855 1271423 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
24084 102.03373 1162158 "Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True"
24085 103.05418 1010422 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
24086 104.06196 932925 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
24087 105.06987 978842 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
24088 114.03381 1308682 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
24089 115.0542 907024 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
24090 116.04939 1027203 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
24091 128.04935 1014312 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
24092 129.04462 2786119 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
24093 130.03984 2875410
24094 133.02832 2291071 "Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2"
24095 133.10109 2413037 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
24096 144.04436 1735877 "Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True"
24097 145.02834 2750068 "Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2"
24098 147.04398 1037474 "Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True"
24099 147.11668 1044047 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
24100 156.04422 1568908 "Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True"
24101 171.05507 900727 "Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True"
24102 172.03918 7931940 "Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True"
24103 173.04269 970708
24104 176.04671 1090601 "Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False"
24105 187.05011 1025108 "Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True"
24106 191.07014 4876508 "Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True"
24107 195.05528 904446 "Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O"
24108 200.03412 1194517 "Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True"
24109 201.04196 973990 "Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False"
24110 210.04224 1336629 "Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5"
24111 216.06543 1954735 "Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True"
24112 229.06074 3743143 "Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True"
24113 253.06059 3674686 "Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True"
24114 272.0817 890855
24115 273.06576 2007506 "Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True"
24116 288.07666 1016603 "Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True"
24117 300.07663 7335414 "Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True"
24118 301.0853 4271009
24119 312.07681 1148153 "Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True"
24120 314.0921 2453426 "Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True"
24121 328.07147 7575222 "Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True"
24122 329.07947 4181228
24123 330.08286 3101242
24124 340.07129 858711 "Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True"
24125 344.1029 82633208 "Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True"
24126 345.10632 24169088
24127 346.10928 3387674
24128 356.06644 1764249 "Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True"
24129 359.09009 1066460 "Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False"
24130 360.09766 10727462 "Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True"
24131 361.10132 2342812
24132 372.09781 9837391 "Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True"
24133 373.10117 2189120
24134 388.09259 21474178 "Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True"
24135 389.0961 4750262
24136 403.11612 1865863 "Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False"
24137
24138 NAME: Benalaxyl 9034 NAME: Benalaxyl
24139 SCANNUMBER: -1 9035 SCANNUMBER: -1
24140 RETENTIONTIME: -1 9036 RETENTIONTIME: -1
24141 RETENTIONINDEX: 2388.6 9037 RETENTIONINDEX: 2388.6
24142 PRECURSORMZ: 325.16748 9038 PRECURSORMZ: 325.16748
24342 196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" 9238 196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False"
24343 331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" 9239 331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"
24344 332.0123 40438952 9240 332.0123 40438952
24345 333.00571 93260048 9241 333.00571 93260048
24346 334.00922 12213344 9242 334.00922 12213344
24347
24348 NAME: Carbetamide
24349 SCANNUMBER: -1
24350 RETENTIONTIME: -1
24351 RETENTIONINDEX: 2009.3
24352 PRECURSORMZ: 236.11537
24353 PRECURSORTYPE: [M]+
24354 IONMODE: Positive
24355 SPECTRUMTYPE: Centroid
24356 FORMULA: C12H16N2O3
24357 INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N
24358 INCHI:
24359 SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1
24360 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24361 COLLISIONENERGY: 70eV
24362 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24363 INSTRUMENTTYPE: GC-EI-Orbitrap
24364 IONIZATION: EI+
24365 LICENSE: CC BY-NC
24366 COMMENT:
24367 Num Peaks: 16
24368 71.08548 423636 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
24369 72.08071 1121773 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
24370 74.05999 560945 "Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True"
24371 77.03852 1769406 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
24372 91.04163 4604632 "Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
24373 92.04943 3792902 "Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
24374 93.05727 10387390 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
24375 94.06061 726705
24376 106.06508 1088479 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
24377 119.03651 36487572
24378 120.04418 8339605 "Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True"
24379 121.06462 1033952 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
24380 132.04425 397155 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
24381 137.04704 503329
24382 165.07835 913559 "Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False"
24383 236.11537 863660 "Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False"
24384
24385 NAME: Carfentrazone-ethyl
24386 SCANNUMBER: -1
24387 RETENTIONTIME: -1
24388 RETENTIONINDEX: 2335.6
24389 PRECURSORMZ: 411.03686
24390 PRECURSORTYPE: [M]+
24391 IONMODE: Positive
24392 SPECTRUMTYPE: Centroid
24393 FORMULA: C15H14Cl2F3N3O3
24394 INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N
24395 INCHI:
24396 SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
24397 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24398 COLLISIONENERGY: 70eV
24399 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24400 INSTRUMENTTYPE: GC-EI-Orbitrap
24401 IONIZATION: EI+
24402 LICENSE: CC BY-NC
24403 COMMENT:
24404 Num Peaks: 83
24405 92.03083 2989349 "Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
24406 100.0184 2880284
24407 107.0294 7356293 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
24408 108.02464 2271625
24409 114.03411 2044626 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
24410 120.03726 4677524 "Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True"
24411 121.03249 2838956
24412 132.02472 6766765 "Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN"
24413 133.0325 5751414 "Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3"
24414 134.04034 20300992 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
24415 135.0437 3240649
24416 140.99048 5464409 "Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
24417 141.98579 2634195 "Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True"
24418 143.00621 4396816 "Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True"
24419 146.05295 1797738 "Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3"
24420 148.03087 3884962
24421 149.0031 2127424 "Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2"
24422 150.03536 2391859 "Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO"
24423 151.01921 1999321 "Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2"
24424 153.9984 2180890 "Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3"
24425 156.00136 3683077 "Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True"
24426 157.99846 2304854 "Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2"
24427 168.00153 11854331 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
24428 169.00922 7277784 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
24429 169.9985 5966918 "Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2"
24430 171.00629 4450250 "Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O"
24431 183.99648 2842007 "Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
24432 186.0121 2117884 "Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
24433 194.9886 1847610 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
24434 195.99648 2907305 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
24435 197.00421 3954684 "Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2"
24436 211.00743 1882578 "Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
24437 220.99178 1833613
24438 222.98349 2975696 "Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O"
24439 233.0163 1853116 "Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO"
24440 234.02422 2180042 "Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O"
24441 240.03397 7686234 "Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True"
24442 240.99802 6146740 "Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F"
24443 242.03098 3447396 "Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N"
24444 242.99516 2353624
24445 252.03424 2224340 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
24446 254.04965 4296016
24447 262.01852 5180725 "Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True"
24448 268.99286 3077011 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
24449 272.04721 4687647 "Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True"
24450 280.02911 3772010 "Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
24451 282.0253 2701175
24452 284.04031 2546471
24453 288.01071 2058602 "Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
24454 290.03091 53820300 "Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
24455 291.03452 5961073
24456 292.02795 19981580
24457 293.03131 2331669
24458 302.03116 7990076 "Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
24459 303.03906 9509821 "Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
24460 304.04721 7238344
24461 305.03616 3531345 "Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2"
24462 306.04404 2830982
24463 310.01971 97518968 "Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO"
24464 311.0231 13170702
24465 312.05963 172367152 "Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2"
24466 313.0632 23141854
24467 314.06525 2795640
24468 330.02597 86525896 "Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True"
24469 331.02948 11676124
24470 332.02289 26262102
24471 333.0264 3721159
24472 340.09131 77820152 "Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True"
24473 341.09482 12365507
24474 342.1069 2955619 "Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True"
24475 345.99649 7844934 "Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
24476 348.03662 17396120 "Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True"
24477 349.03992 2433583
24478 350.03354 4801747
24479 366.00275 3137490 "Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True"
24480 368 1942974
24481 375.06021 12855928
24482 376.06799 34141896 "Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True"
24483 377.07153 9142426
24484 378.06482 10322802
24485 392.03836 2315317 "Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True"
24486 411.03686 7314684 "Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False"
24487 413.03375 4684688
24488
24489 NAME: Fenhexamid
24490 SCANNUMBER: -1
24491 RETENTIONTIME: -1
24492 RETENTIONINDEX: 2416.6
24493 PRECURSORMZ: 301.06299
24494 PRECURSORTYPE: [M]+
24495 IONMODE: Positive
24496 SPECTRUMTYPE: Centroid
24497 FORMULA: C14H17Cl2NO2
24498 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
24499 INCHI:
24500 SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl
24501 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24502 COLLISIONENERGY: 70eV
24503 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24504 INSTRUMENTTYPE: GC-EI-Orbitrap
24505 IONIZATION: EI+
24506 LICENSE: CC BY-NC
24507 COMMENT:
24508 Num Peaks: 47
24509 67.05418 315712 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
24510 69.06982 1262124 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
24511 78.04639 365633 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
24512 79.05419 204412 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
24513 80.01305 309238 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO"
24514 81.06986 479257 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
24515 83.08547 566239 "Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True"
24516 84.98392 190844 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
24517 86.9632 132537 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
24518 95.0855 190292 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
24519 97.10114 12747316 "Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
24520 98.10448 973926
24521 111.11678 283649 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
24522 111.99484 169272 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
24523 113.00259 953304 "Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO"
24524 114.01045 184618 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN"
24525 114.05494 196644 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2"
24526 114.06747 175104 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
24527 114.99965 383057
24528 115.05417 257880 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
24529 131.08545 144666 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
24530 140.99748 213133 "Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False"
24531 143.01329 156905 "Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False"
24532 147.08028 133592 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
24533 147.97139 486390 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
24534 149.02322 131728
24535 149.96851 347678
24536 175.9664 820653 "Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True"
24537 176.9742 9400059 "Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False"
24538 177.97751 1200199
24539 178.97119 6204536 "Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl"
24540 179.97453 464452
24541 180.96822 983550
24542 202.95342 140610
24543 210.03159 138444 "Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True"
24544 246.00815 240787 "Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True"
24545 248.00539 215701 "Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N"
24546 265.08597 156099
24547 266.09409 5561026 "Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True"
24548 267.09729 854587
24549 268.09103 1699304
24550 269.09451 212357
24551 301.06299 2102136 "Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False"
24552 302.06625 296305
24553 303.05997 1279968
24554 305.0571 217502
24555 337.25253 208277
24556
24557 NAME: Flutolanil
24558 SCANNUMBER: -1
24559 RETENTIONTIME: -1
24560 RETENTIONINDEX: 2130
24561 PRECURSORMZ: 323.11285
24562 PRECURSORTYPE: [M]+
24563 IONMODE: Positive
24564 SPECTRUMTYPE: Centroid
24565 FORMULA: C17H16F3NO2
24566 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
24567 INCHI:
24568 SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
24569 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24570 COLLISIONENERGY: 70eV
24571 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24572 INSTRUMENTTYPE: GC-EI-Orbitrap
24573 IONIZATION: EI+
24574 LICENSE: CC BY-NC
24575 COMMENT:
24576 Num Peaks: 12
24577 95.02916 5222054 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
24578 125.01975 11195419 "Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
24579 126.02751 4393175
24580 145.02596 124939176 "Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
24581 146.02924 8807805
24582 173.02095 416693760 "Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True"
24583 174.02414 35173332
24584 261.05972 4891064
24585 281.06586 119870648
24586 282.06924 17782550
24587 323.11285 45159680 "Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False"
24588 324.11627 7379946
24589
24590 NAME: Furalaxyl
24591 SCANNUMBER: -1
24592 RETENTIONTIME: -1
24593 RETENTIONINDEX: 2065
24594 PRECURSORMZ: 301.13083
24595 PRECURSORTYPE: [M]+
24596 IONMODE: Positive
24597 SPECTRUMTYPE: Centroid
24598 FORMULA: C17H19NO4
24599 INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N
24600 INCHI:
24601 SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2
24602 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24603 COLLISIONENERGY: 70eV
24604 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24605 INSTRUMENTTYPE: GC-EI-Orbitrap
24606 IONIZATION: EI+
24607 LICENSE: CC BY-NC
24608 COMMENT:
24609 Num Peaks: 41
24610 67.0178 1723325 "Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True"
24611 77.03854 5660114 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
24612 79.05421 4654814 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
24613 91.05422 3324884 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
24614 94.0288 2139984 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
24615 95.01271 165888592 "Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True"
24616 95.04908 4034548 "Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
24617 96.01599 9070351
24618 103.05417 4310052 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
24619 105.06986 4528006 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
24620 115.05416 1748943 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
24621 117.05722 8846179 "Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
24622 118.065 1805347 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
24623 120.0807 2435683 "Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
24624 122.05994 1934632 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
24625 128.06195 1886376 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
24626 130.06508 4032748 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
24627 131.07289 8212096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
24628 132.08067 12532967 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
24629 146.09633 23110126 "Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
24630 147.09969 2591270
24631 152.0705 36897056 "Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2"
24632 153.07381 3222850
24633 180.06541 3339126 "Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True"
24634 186.09129 3785484 "Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True"
24635 198.09126 2829065 "Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True"
24636 206.11754 6172222 "Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
24637 214.08615 8130932 "Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True"
24638 215.09428 1803418
24639 224.1069 6064689 "Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
24640 225.11479 17137668 "Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False"
24641 226.11801 3498700
24642 240.10178 1803909 "Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True"
24643 241.10977 3925816
24644 242.11732 84687088 "Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True"
24645 243.1208 13735895
24646 269.10446 15409011
24647 270.10803 2256730
24648 272.12784 2147333 "Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True"
24649 283.12021 5795785
24650 301.13083 3445092 "Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False"
24651
24652 NAME: Kresoxim-methyl
24653 SCANNUMBER: -1
24654 RETENTIONTIME: -1
24655 RETENTIONINDEX: 2211.3
24656 PRECURSORMZ: 283.116
24657 PRECURSORTYPE: [M]+
24658 IONMODE: Positive
24659 SPECTRUMTYPE: Centroid
24660 FORMULA: C18H19NO4
24661 INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N
24662 INCHI:
24663 SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC
24664 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24665 COLLISIONENERGY: 70eV
24666 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24667 INSTRUMENTTYPE: GC-EI-Orbitrap
24668 IONIZATION: EI+
24669 LICENSE: CC BY-NC
24670 COMMENT:
24671 Num Peaks: 29
24672 77.03858 12785022 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
24673 78.04642 3571898 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
24674 79.05424 6095619 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
24675 89.03858 39026684 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
24676 90.04644 10320717 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
24677 91.05424 19713578 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
24678 92.05759 2260997
24679 103.05422 4084599 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
24680 104.06203 3519607 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
24681 105.06992 7965302 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
24682 107.04916 6797017 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
24683 115.04175 7662310 "Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N"
24684 116.04947 197376816 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
24685 117.05718 36808380 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
24686 118.06502 21245882 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
24687 119.04909 6188069 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
24688 130.06519 29361994 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
24689 131.07294 95346096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
24690 132.08067 57074132 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
24691 133.08402 5461275
24692 143.03659 4490311 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
24693 146.06 15214867 "Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True"
24694 162.09134 7388268 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
24695 175.06282 3245104 "Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
24696 194.0965 2935367 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
24697 206.08124 54662560 "Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True"
24698 207.08458 6008660
24699 222.09142 2183536 "Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True"
24700 282.11252 9046595 "Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True"
24701
24702 NAME: Mepanipyrim
24703 SCANNUMBER: -1
24704 RETENTIONTIME: -1
24705 RETENTIONINDEX: 2096.6
24706 PRECURSORMZ: 223.10979
24707 PRECURSORTYPE: [M]+
24708 IONMODE: Positive
24709 SPECTRUMTYPE: Centroid
24710 FORMULA: C14H13N3
24711 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
24712 INCHI:
24713 SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2
24714 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24715 COLLISIONENERGY: 70eV
24716 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24717 INSTRUMENTTYPE: GC-EI-Orbitrap
24718 IONIZATION: EI+
24719 LICENSE: CC BY-NC
24720 COMMENT:
24721 Num Peaks: 12
24722 77.03848 5661710 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
24723 91.04155 6049828 "Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
24724 110.54695 6425300
24725 181.07573 7246277 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
24726 206.07114 8287378 "Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3"
24727 207.07892 50273088
24728 208.08672 15847723 "Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True"
24729 220.08693 22629468 "Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3"
24730 221.09474 75833680
24731 222.10222 539633280 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
24732 223.10979 114378392
24733 224.11314 15935592
24734
24735 NAME: Mepronil
24736 SCANNUMBER: -1
24737 RETENTIONTIME: -1
24738 RETENTIONINDEX: 2296.4
24739 PRECURSORMZ: 269.14062
24740 PRECURSORTYPE: [M]+
24741 IONMODE: Positive
24742 SPECTRUMTYPE: Centroid
24743 FORMULA: C17H19NO2
24744 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
24745 INCHI:
24746 SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C
24747 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24748 COLLISIONENERGY: 70eV
24749 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24750 INSTRUMENTTYPE: GC-EI-Orbitrap
24751 IONIZATION: EI+
24752 LICENSE: CC BY-NC
24753 COMMENT:
24754 Num Peaks: 14
24755 89.03848 7540917 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
24756 90.04636 5762414 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
24757 91.05412 137469840 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
24758 92.05744 10381746
24759 118.06501 4543004 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
24760 119.049 351015808 "Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True"
24761 120.05224 24896342
24762 209.08339 6233174
24763 210.06729 83580528 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
24764 211.0706 10648527
24765 227.09376 41167596
24766 228.097 5025446
24767 269.14062 70439304 "Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False"
24768 270.14395 12407774
24769
24770 NAME: Metalaxyl
24771 SCANNUMBER: -1
24772 RETENTIONTIME: -1
24773 RETENTIONINDEX: 1906.8
24774 PRECURSORMZ: 279.14627
24775 PRECURSORTYPE: [M]+
24776 IONMODE: Positive
24777 SPECTRUMTYPE: Centroid
24778 FORMULA: C15H21NO4
24779 INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N
24780 INCHI:
24781 SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
24782 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
24783 COLLISIONENERGY: 70eV
24784 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
24785 INSTRUMENTTYPE: GC-EI-Orbitrap
24786 IONIZATION: EI+
24787 LICENSE: CC BY-NC
24788 COMMENT:
24789 Num Peaks: 97
24790 67.05415 771076 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
24791 68.04942 398100 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N"
24792 69.06979 2245802 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
24793 70.07765 1773012 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
24794 71.08546 6356936 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
24795 72.08068 8960786 "Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
24796 77.03848 4372800 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
24797 78.04635 417013 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
24798 79.05415 4274044 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
24799 80.05747 437720
24800 81.06982 883297 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
24801 82.07764 611856 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
24802 83.08543 1503266 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
24803 84.0807 2853819 "Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
24804 85.1011 7951124 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
24805 86.10442 1265098
24806 89.0385 498041 "Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
24807 91.05416 4054940 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
24808 92.06197 421377 "Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
24809 93.06981 624388 "Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
24810 95.08547 780305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
24811 98.05998 5638992 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
24812 99.11678 2043685 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
24813 102.04627 439098 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
24814 103.05412 3446106 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
24815 104.0619 932192 "Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
24816 105.06979 5336214 "Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
24817 106.0731 860614
24818 111.11669 992654 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
24819 112.1245 495493
24820 113.13229 1136011 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
24821 114.09128 792773 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
24822 115.0541 1175477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
24823 116.04933 940675 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
24824 117.05716 7841214 "Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
24825 118.06493 3353342 "Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
24826 119.08542 3184780 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
24827 120.08065 3610418 "Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
24828 121.10103 4544804 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
24829 124.11198 738170 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
24830 125.13235 444195 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
24831 126.12759 3086190 "Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N"
24832 127.148 1515936 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
24833 128.06186 1250718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
24834 129.0697 646195 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
24835 130.08615 13139966 "Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2"
24836 131.07282 7020460 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
24837 132.08061 20600808 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
24838 133.08394 3044672
24839 134.09622 605022 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
24840 141.16367 419499 "Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21"
24841 142.12256 507612 "Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO"
24842 144.08063 2151072 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
24843 144.13818 5670412 "Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO"
24844 145.08844 3157530 "Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
24845 145.1414 486315
24846 146.09624 19562730 "Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
24847 147.104 3126748 "Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
24848 148.11185 7596170 "Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
24849 149.09595 2053932 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
24850 153.12717 696551 "Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O"
24851 156.0806 593934 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
24852 158.08102 1609695 "Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3"
24853 160.11191 33781196 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
24854 161.11525 3387638
24855 162.12752 10841698 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
24856 163.09897 3116548 "Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
24857 172.11186 1399410 "Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N"
24858 173.11975 823108 "Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3"
24859 174.09122 8416312 "Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
24860 175.0946 1173255
24861 181.08557 412678 "Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3"
24862 189.0908 379140 "Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2"
24863 189.11456 427644 "Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False"
24864 190.12242 16487611 "Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True"
24865 191.1257 2065948
24866 192.13803 13798303 "Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
24867 193.1414 2063304
24868 195.11705 890718 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
24869 198.14867 410275 "Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2"
24870 202.08604 7526020 "Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
24871 203.08934 849353
24872 204.10204 428773 "Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True"
24873 206.11742 25900726 "Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
24874 207.12065 1845016
24875 217.10959 1271715 "Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False"
24876 220.13304 10908959 "Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
24877 231.12523 1057054
24878 232.12851 511815
24879 234.11226 8446854 "Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
24880 235.11552 1353586
24881 247.11998 1411319
24882 249.13573 2827348
24883 266.211 350558
24884 268.22681 587317
24885 277.17957 943727
24886 279.14627 920666 "Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False"
24887 9243
24888 NAME: Myclobutanil 9244 NAME: Myclobutanil
24889 SCANNUMBER: -1 9245 SCANNUMBER: -1
24890 RETENTIONTIME: -1 9246 RETENTIONTIME: -1
24891 RETENTIONINDEX: 2197.7 9247 RETENTIONINDEX: 2197.7
25187 176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" 9543 176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False"
25188 177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" 9544 177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"
25189 178.09392 10456736 9545 178.09392 10456736
25190 191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" 9546 191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True"
25191 193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" 9547 193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"
25192
25193 NAME: Prometon
25194 SCANNUMBER: -1
25195 RETENTIONTIME: -1
25196 RETENTIONINDEX: 1691.2
25197 PRECURSORMZ: 225.15822
25198 PRECURSORTYPE: [M]+
25199 IONMODE: Positive
25200 SPECTRUMTYPE: Centroid
25201 FORMULA: C10H19N5O
25202 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
25203 INCHI:
25204 SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C
25205 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25206 COLLISIONENERGY: 70eV
25207 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25208 INSTRUMENTTYPE: GC-EI-Orbitrap
25209 IONIZATION: EI+
25210 LICENSE: CC BY-NC
25211 COMMENT:
25212 Num Peaks: 47
25213 68.02428 2751624 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
25214 69.04466 3023601 "Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
25215 69.06982 3461157 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
25216 70.07766 1132808 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
25217 82.03992 976039 "Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True"
25218 83.0603 5070169 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
25219 84.04434 2236411 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
25220 84.09331 1905358 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
25221 86.0348 1494627 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
25222 94.03992 2474922
25223 95.02392 1317086 "Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O"
25224 95.08546 1031009 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
25225 97.10114 760159 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
25226 97.55541 4614178
25227 98.07116 1062604
25228 99.06643 1358655 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
25229 100.05044 5048070 "Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
25230 101.07087 1970438 "Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O"
25231 109.03963 1267097 "Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O"
25232 110.07121 6065328 "Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
25233 111.05386 10663729
25234 112.05042 14114718 "Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
25235 113.05373 766483
25236 125.04566 2500833 "Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
25237 126.06604 7498278 "Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
25238 127.06126 1491442 "Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True"
25239 136.05043 4338152 "Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O"
25240 140.05655 3208977 "Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
25241 141.06436 12512639
25242 142.07219 993906 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
25243 153.07695 10450584 "Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
25244 154.07194 1025389
25245 155.08 5296018
25246 166.07234 1408358 "Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
25247 168.08786 73700896 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
25248 169.10817 11117154 "Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True"
25249 180.08786 3734828 "Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O"
25250 182.10362 5242794 "Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
25251 183.11137 45775268
25252 184.11462 4015244
25253 194.10358 1547560 "Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
25254 208.11917 1591794 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
25255 210.13475 60775824 "Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
25256 211.13792 7628588
25257 224.15044 6317938 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
25258 225.15822 34927512 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
25259 226.16138 4281480
25260
25261 NAME: Pyracarbolid
25262 SCANNUMBER: -1
25263 RETENTIONTIME: -1
25264 RETENTIONINDEX: 2019.9
25265 PRECURSORMZ: 217.10979
25266 PRECURSORTYPE: [M]+
25267 IONMODE: Positive
25268 SPECTRUMTYPE: Centroid
25269 FORMULA: C13H15NO2
25270 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
25271 INCHI:
25272 SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2
25273 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25274 COLLISIONENERGY: 70eV
25275 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25276 INSTRUMENTTYPE: GC-EI-Orbitrap
25277 IONIZATION: EI+
25278 LICENSE: CC BY-NC
25279 COMMENT:
25280 Num Peaks: 10
25281 77.03856 3917021 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
25282 79.05422 8946827 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
25283 83.04912 9052159 "Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True"
25284 97.02841 32641360 "Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True"
25285 97.0648 4010509 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
25286 107.04912 23107798 "Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
25287 125.05966 209932592 "Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True"
25288 126.06287 15527146
25289 200.08316 4349250
25290 217.10979 13746689 "Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False"
25291
25292 NAME: Pyrimethanil
25293 SCANNUMBER: -1
25294 RETENTIONTIME: -1
25295 RETENTIONINDEX: 1769.7
25296 PRECURSORMZ: 199.10992
25297 PRECURSORTYPE: [M]+
25298 IONMODE: Positive
25299 SPECTRUMTYPE: Centroid
25300 FORMULA: C12H13N3
25301 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
25302 INCHI:
25303 SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C
25304 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25305 COLLISIONENERGY: 70eV
25306 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25307 INSTRUMENTTYPE: GC-EI-Orbitrap
25308 IONIZATION: EI+
25309 LICENSE: CC BY-NC
25310 COMMENT:
25311 Num Peaks: 13
25312 77.03851 6917426 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
25313 91.04161 7067286 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
25314 92.04941 4758966 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
25315 118.05241 4881936 "Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False"
25316 156.06802 5442062 "Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
25317 157.07593 6352328 "Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
25318 182.07121 4998301 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
25319 183.07904 18841738
25320 184.0869 7320156 "Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True"
25321 197.09485 12245212
25322 198.10246 463726176 "Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3"
25323 199.10992 118485328 "Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False"
25324 200.11342 13797146
25325
25326 NAME: Pyriproxyfen
25327 SCANNUMBER: -1
25328 RETENTIONTIME: -1
25329 RETENTIONINDEX: 2557.7
25330 PRECURSORMZ: 227.10194
25331 PRECURSORTYPE: [M]+
25332 IONMODE: Positive
25333 SPECTRUMTYPE: Centroid
25334 FORMULA: C20H19NO3
25335 INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N
25336 INCHI:
25337 SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
25338 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25339 COLLISIONENERGY: 70eV
25340 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25341 INSTRUMENTTYPE: GC-EI-Orbitrap
25342 IONIZATION: EI+
25343 LICENSE: CC BY-NC
25344 COMMENT:
25345 Num Peaks: 21
25346 77.03853 12218802 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
25347 78.03381 30040410 "Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True"
25348 91.05421 4334393 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
25349 96.04433 71901920 "Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True"
25350 97.04771 3934567
25351 97.10114 4101759 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
25352 108.04433 8009188 "Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True"
25353 115.05418 13444807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25354 118.065 3962260 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
25355 128.06197 10594038 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
25356 129.06976 17224908 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
25357 136.07562 390083008 "Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
25358 137.07886 35430156
25359 141.06972 4588901 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
25360 157.06473 6020804 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
25361 158.07248 5055606
25362 185.05966 11054870 "Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True"
25363 186.06741 15058622
25364 197.09601 9038012 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
25365 226.09866 33798860 "Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False"
25366 227.10194 5443980
25367
25368 NAME: Quinoxyfen
25369 SCANNUMBER: -1
25370 RETENTIONTIME: -1
25371 RETENTIONINDEX: 2403.2
25372 PRECURSORMZ: 306.99536
25373 PRECURSORTYPE: [M]+
25374 IONMODE: Positive
25375 SPECTRUMTYPE: Centroid
25376 FORMULA: C15H8Cl2FNO
25377 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
25378 INCHI:
25379 SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F
25380 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25381 COLLISIONENERGY: 70eV
25382 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25383 INSTRUMENTTYPE: GC-EI-Orbitrap
25384 IONIZATION: EI+
25385 LICENSE: CC BY-NC
25386 COMMENT:
25387 Num Peaks: 43
25388 71.08535 3690320
25389 75.02278 3871532 "Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
25390 83.04893 7475662 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O"
25391 83.08531 9634577
25392 84.09316 5193550
25393 90.52194 4003744
25394 98.01487 11763705
25395 99.02267 8747314 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
25396 108.98373 3732242 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
25397 112.04707 9610601
25398 114.03354 4868726 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
25399 119.08525 16197961
25400 124.01791 5321805 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
25401 130.0576 18882054
25402 132.98357 16983532 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
25403 133.99133 4908878
25404 134.98061 6085901
25405 136.01297 4568482
25406 147.06477 9921253
25407 161.00224 23929276 "Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False"
25408 162.99937 7232312 "Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F"
25409 168.96019 7129829 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
25410 170.95718 5383302
25411 181.04431 8330200 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
25412 182.05223 5141030
25413 195.97105 6089922 "Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True"
25414 197.96817 3776264
25415 208.05524 20631402 "Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN"
25416 209.06306 8008645
25417 236.0501 8847499 "Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True"
25418 237.0578 349800608
25419 238.06108 55286884
25420 239.06459 3858008
25421 271.01874 38827492
25422 272.02661 143817152 "Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True"
25423 273.02982 34825972
25424 274.02362 45996124
25425 275.02686 7083212
25426 306.99536 52685308 "Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False"
25427 307.99881 9384550
25428 308.99237 33495866
25429 309.99588 4949194
25430 310.9892 4556004
25431
25432 NAME: Triadimefon
25433 SCANNUMBER: -1
25434 RETENTIONTIME: -1
25435 RETENTIONINDEX: 1987.9
25436 PRECURSORMZ: 293.09201
25437 PRECURSORTYPE: [M]+
25438 IONMODE: Positive
25439 SPECTRUMTYPE: Centroid
25440 FORMULA: C14H16ClN3O2
25441 INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N
25442 INCHI:
25443 SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
25444 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25445 COLLISIONENERGY: 70eV
25446 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25447 INSTRUMENTTYPE: GC-EI-Orbitrap
25448 IONIZATION: EI+
25449 LICENSE: CC BY-NC
25450 COMMENT:
25451 Num Peaks: 51
25452 69.0698 1111708 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
25453 70.03993 3578126 "Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
25454 72.98389 2018372 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
25455 75.02289 4509864 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
25456 82.03992 4331602 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
25457 85.0647 1211007 "Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True"
25458 85.10111 1192896 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
25459 90.03378 893639 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
25460 98.9995 10137261 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
25461 100.00732 2389553
25462 100.9966 3175428
25463 102.0044 813722
25464 110.0348 9071550 "Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
25465 110.99942 4061353 "Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
25466 112.99646 1324681
25467 118.05241 892837 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
25468 125.01516 2088936 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
25469 126.01041 3333168 "Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN"
25470 126.99438 14433380 "Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
25471 128.00217 21751192 "Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
25472 128.99136 6179512
25473 129.00554 1921449
25474 129.99927 6730274
25475 131.08539 647877 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
25476 138.01036 1247783 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
25477 138.99438 6660464 "Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True"
25478 139.00558 3023264 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
25479 140.00693 790928
25480 140.99138 2428412
25481 144.05545 785409 "Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3"
25482 153.02124 2952232 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
25483 154.00525 2240945 "Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True"
25484 154.09735 1305613 "Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True"
25485 155.01819 1224395
25486 156.00227 835126 "Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13"
25487 166.00534 1217571 "Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True"
25488 172.05035 4324536 "Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True"
25489 173.0583 1008394 "Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False"
25490 174.06609 1254813 "Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True"
25491 180.03217 12462942 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
25492 181.01613 26446568 "Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
25493 182.02908 6648468
25494 183.01324 8108028
25495 184.01648 818744
25496 208.02708 64727580 "Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
25497 209.03032 7561306
25498 210.024 20549652
25499 211.02725 2310860
25500 236.02193 3909898 "Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True"
25501 238.01897 1212142 "Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3"
25502 258.1236 1083963 "Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True"
25503
25504 NAME: Trifloxystrobin
25505 SCANNUMBER: -1
25506 RETENTIONTIME: -1
25507 RETENTIONINDEX: 2399
25508 PRECURSORMZ: 378.11429
25509 PRECURSORTYPE: [M]+
25510 IONMODE: Positive
25511 SPECTRUMTYPE: Centroid
25512 FORMULA: C20H19F3N2O4
25513 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
25514 INCHI:
25515 SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
25516 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25517 COLLISIONENERGY: 70eV
25518 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25519 INSTRUMENTTYPE: GC-EI-Orbitrap
25520 IONIZATION: EI+
25521 LICENSE: CC BY-NC
25522 COMMENT:
25523 Num Peaks: 47
25524 76.03077 2349120 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
25525 77.0386 3529780 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
25526 89.0386 27915740 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
25527 90.04646 9030304 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
25528 95.0292 2826183 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F"
25529 102.04642 1818823 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
25530 103.05426 6413380 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
25531 104.04949 5908103 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
25532 105.06995 4269123 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
25533 114.02768 1992198
25534 115.05432 5094566 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25535 116.04951 159353312 "Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
25536 117.05725 31307394 "Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
25537 118.06508 21118198 "Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True"
25538 119.04916 8297934 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
25539 125.01978 6490344 "Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True"
25540 126.02753 2362859
25541 127.03541 2791006 "Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True"
25542 130.06522 32987810 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
25543 131.07297 94519544 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
25544 132.04437 8298506 "Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
25545 132.08072 37190452 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
25546 133.02596 3433208 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
25547 133.08406 5287977
25548 143.03664 3247888 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO"
25549 145.026 37873796 "Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True"
25550 146.06004 27890482 "Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
25551 147.0634 2722816
25552 151.0354 6957766 "Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2"
25553 152.03066 2688241 "Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N"
25554 154.04631 2096854 "Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N"
25555 162.05501 20077948 "Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True"
25556 163.05827 2185726
25557 171.04164 3095879 "Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3"
25558 172.0369 6809738 "Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True"
25559 173.03223 6901336 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
25560 174.05248 2669654
25561 175.0629 3863025 "Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False"
25562 186.0526 40954568 "Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
25563 187.05591 5598345
25564 190.0499 50615364 "Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True"
25565 191.05321 5328972
25566 198.0726 6824030 "Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True"
25567 222.07617 18071806 "Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True"
25568 223.07939 2056080
25569 317.08978 1625869 "Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True"
25570 377.11093 3375252 "Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True"
25571
25572 NAME: Zoxamide
25573 SCANNUMBER: -1
25574 RETENTIONTIME: -1
25575 RETENTIONINDEX: 2453.9
25576 PRECURSORMZ: 302.05176
25577 PRECURSORTYPE: [M]+
25578 IONMODE: Positive
25579 SPECTRUMTYPE: Centroid
25580 FORMULA: C14H16Cl3NO2
25581 INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N
25582 INCHI:
25583 SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
25584 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25585 COLLISIONENERGY: 70eV
25586 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25587 INSTRUMENTTYPE: GC-EI-Orbitrap
25588 IONIZATION: EI+
25589 LICENSE: CC BY-NC
25590 COMMENT:
25591 Num Peaks: 27
25592 71.08549 4894130 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
25593 83.08546 2463866 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
25594 85.10114 6136617 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
25595 89.03851 10426542 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
25596 97.10114 2379100 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
25597 98.99954 2727276 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
25598 122.99947 21819862 "Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
25599 124.00735 7248337
25600 124.99656 7716950
25601 132.9605 2578469 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
25602 152.00223 2575326 "Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False"
25603 158.9762 23522288 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True"
25604 159.97955 2710254
25605 160.97324 14921559
25606 162.97024 2435100
25607 185.98726 3672400 "Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N"
25608 186.97118 225511120 "Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True"
25609 187.97441 22084182
25610 188.96802 144975712
25611 189.97128 13345054
25612 190.96501 23660854
25613 242.01321 2881578 "Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True"
25614 258.04462 61431764 "Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True"
25615 259.04797 7882094
25616 260.04159 39665400 "Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO"
25617 261.04489 4999478
25618 262.0386 6661878
25619
25620 NAME: Secbumeton
25621 SCANNUMBER: -1
25622 RETENTIONTIME: -1
25623 RETENTIONINDEX: 1805
25624 PRECURSORMZ: 225.15822
25625 PRECURSORTYPE: [M]+
25626 IONMODE: Positive
25627 SPECTRUMTYPE: Centroid
25628 FORMULA: C10H19N5O
25629 INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N
25630 INCHI:
25631 SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC
25632 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25633 COLLISIONENERGY: 70eV
25634 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25635 INSTRUMENTTYPE: GC-EI-Orbitrap
25636 IONIZATION: EI+
25637 LICENSE: CC BY-NC
25638 COMMENT:
25639 Num Peaks: 38
25640 68.02428 2536474 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
25641 69.00827 3625503 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
25642 69.0698 3785026 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
25643 83.0603 4367641 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
25644 85.07596 5908666 "Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
25645 90.5476 2567741
25646 94.03992 3164756
25647 96.05552 1798457 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
25648 97.03958 2743575 "Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True"
25649 98.0348 1311716 "Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True"
25650 100.05043 3726060 "Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
25651 101.07088 3852229 "Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True"
25652 111.05384 3881451
25653 112.05041 11375411 "Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
25654 122.07112 3966912 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True"
25655 126.06602 5059724 "Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
25656 128.08166 2311864 "Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
25657 136.08681 1428437 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O"
25658 139.06131 3973089 "Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True"
25659 140.08171 2328227 "Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True"
25660 141.06435 4352568
25661 153.07692 1193145 "Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
25662 154.07214 15433577 "Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
25663 155.0755 1336012
25664 166.07227 2575524 "Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True"
25665 167.09264 1201472 "Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
25666 168.08791 8918757 "Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
25667 169.09564 30957818
25668 170.09901 3806603
25669 180.08788 1459704 "Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True"
25670 182.10356 2942981 "Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
25671 194.10364 2253251 "Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
25672 196.11914 107096280 "Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True"
25673 197.12239 16705590
25674 210.13474 29017862 "Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
25675 211.13794 3186907
25676 224.15036 1578477 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O"
25677 225.15822 5872890 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False"
25678
25679 NAME: Fenazaquin
25680 SCANNUMBER: -1
25681 RETENTIONTIME: -1
25682 RETENTIONINDEX: 2559
25683 PRECURSORMZ: 291.1489
25684 PRECURSORTYPE: [M]+
25685 IONMODE: Positive
25686 SPECTRUMTYPE: Centroid
25687 FORMULA: C20H22N2O
25688 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
25689 INCHI:
25690 SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32
25691 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25692 COLLISIONENERGY: 70eV
25693 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25694 INSTRUMENTTYPE: GC-EI-Orbitrap
25695 IONIZATION: EI+
25696 LICENSE: CC BY-NC
25697 COMMENT:
25698 Num Peaks: 19
25699 91.05424 29796178 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
25700 103.05421 9813370 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
25701 105.0699 7373558 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
25702 115.05423 23424368 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25703 116.06204 7080676 "Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
25704 117.06983 99141440 "Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
25705 118.07314 13615038
25706 128.062 12843312 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
25707 129.06981 18470830 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
25708 130.07768 15199084
25709 131.08551 15254890 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
25710 143.08568 5312696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
25711 145.03969 5917826 "Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True"
25712 145.10114 482621536 "Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
25713 146.0473 8142022
25714 146.10434 65757656
25715 147.05507 7510350 "Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True"
25716 160.1246 89941752 "Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False"
25717 161.12795 11839840
25718
25719 NAME: Spiroxamine_isomer1
25720 SCANNUMBER: -1
25721 RETENTIONTIME: -1
25722 RETENTIONINDEX: 1859.1
25723 PRECURSORMZ: 296.25861
25724 PRECURSORTYPE: [M]+
25725 IONMODE: Positive
25726 SPECTRUMTYPE: Centroid
25727 FORMULA: C18H35NO2
25728 INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
25729 INCHI:
25730 SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
25731 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25732 COLLISIONENERGY: 70eV
25733 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25734 INSTRUMENTTYPE: GC-EI-Orbitrap
25735 IONIZATION: EI+
25736 LICENSE: CC BY-NC
25737 COMMENT:
25738 Num Peaks: 8
25739 72.08073 17986270 "Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
25740 84.08079 1907223 "Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
25741 98.09646 2189047 "Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
25742 100.11201 89679136 "Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
25743 101.11532 5341148
25744 126.12765 8918089 "Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
25745 144.13825 3147086 "Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
25746 198.14877 2667614 "Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"
25747
25748 NAME: Spiroxamine_isomer2
25749 SCANNUMBER: -1
25750 RETENTIONTIME: -1
25751 RETENTIONINDEX: 1907.2
25752 PRECURSORMZ: 283.24594
25753 PRECURSORTYPE: [M]+
25754 IONMODE: Positive
25755 SPECTRUMTYPE: Centroid
25756 FORMULA: C18H35NO2
25757 INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N
25758 INCHI:
25759 SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
25760 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25761 COLLISIONENERGY: 70eV
25762 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25763 INSTRUMENTTYPE: GC-EI-Orbitrap
25764 IONIZATION: EI+
25765 LICENSE: CC BY-NC
25766 COMMENT:
25767 Num Peaks: 17
25768 70.07771 1247348 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
25769 71.08553 4438380 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
25770 72.08075 21681590 "Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
25771 84.08082 2702855 "Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
25772 85.10118 5379790 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
25773 86.0964 1119075 "Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True"
25774 98.06005 1898973 "Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True"
25775 100.11203 108052168 "Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
25776 101.1154 7179882
25777 115.05421 1144964 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25778 126.12769 10329190 "Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
25779 127.13104 1127004
25780 134.09638 1242509 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
25781 144.08075 2208945 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
25782 144.13828 3677776 "Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
25783 198.14885 3092894 "Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True"
25784 231.12546 1844877
25785
25786 NAME: Amitraz
25787 SCANNUMBER: -1
25788 RETENTIONTIME: -1
25789 RETENTIONINDEX: 2563.6
25790 PRECURSORMZ: 293.18842
25791 PRECURSORTYPE: [M]+
25792 IONMODE: Positive
25793 SPECTRUMTYPE: Centroid
25794 FORMULA: C19H23N3
25795 INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N
25796 INCHI:
25797 SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C
25798 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25799 COLLISIONENERGY: 70eV
25800 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25801 INSTRUMENTTYPE: GC-EI-Orbitrap
25802 IONIZATION: EI+
25803 LICENSE: CC BY-NC
25804 COMMENT:
25805 Num Peaks: 42
25806 77.03853 11607512 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
25807 78.04638 3381960 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
25808 79.05419 11829517 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
25809 80.05753 1057981
25810 89.03851 1668980 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
25811 91.05421 7738122 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
25812 93.06988 1955324 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
25813 102.04637 1256329 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
25814 103.05418 10678335 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
25815 104.062 2496212 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
25816 105.06987 6488164 "Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True"
25817 106.06508 40154944 "Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True"
25818 107.06845 4356810
25819 115.05421 1151959 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25820 116.04944 2413715 "Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True"
25821 117.05724 24576690 "Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False"
25822 118.0776 28662476
25823 119.08104 3739030
25824 120.08071 35937676 "Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True"
25825 121.08849 68741432 "Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False"
25826 122.09184 6032280
25827 130.06511 11820231 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
25828 131.07291 27909958 "Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False"
25829 132.08066 103503696 "Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True"
25830 133.084 13301065
25831 134.09628 3450954 "Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True"
25832 144.08072 3276743 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
25833 145.07594 6188317 "Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True"
25834 146.09634 5274995 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
25835 147.09152 92532976 "Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True"
25836 148.09486 9753271
25837 161.10727 32238742 "Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True"
25838 162.11499 83085216
25839 163.11838 12535005
25840 173.10735 1486529 "Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2"
25841 188.11812 2114602 "Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True"
25842 235.13565 2382583
25843 236.14351 2829296 "Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N"
25844 251.15424 1533619 "Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2"
25845 278.16504 2814606 "Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True"
25846 293.18842 24218958 "Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False"
25847 294.19205 5052510
25848
25849 NAME: Tebufenpyrad
25850 SCANNUMBER: -1
25851 RETENTIONTIME: -1
25852 RETENTIONINDEX: 2493.5
25853 PRECURSORMZ: 333.16003
25854 PRECURSORTYPE: [M]+
25855 IONMODE: Positive
25856 SPECTRUMTYPE: Centroid
25857 FORMULA: C18H24ClN3O
25858 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
25859 INCHI:
25860 SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
25861 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25862 COLLISIONENERGY: 70eV
25863 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25864 INSTRUMENTTYPE: GC-EI-Orbitrap
25865 IONIZATION: EI+
25866 LICENSE: CC BY-NC
25867 COMMENT:
25868 Num Peaks: 68
25869 77.03853 2877176 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
25870 79.05422 2512908 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
25871 87.99484 4861388 "Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True"
25872 89.03854 3264413 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
25873 89.99192 2873234
25874 91.05421 22371154 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
25875 92.05753 2301532
25876 93.0699 3418672 "Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
25877 102.0105 3291047 "Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True"
25878 103.05419 4268392 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
25879 104.06199 3615081 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
25880 105.06987 5529640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
25881 107.08545 2127991 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
25882 115.05418 14258487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
25883 116.06199 5879878 "Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
25884 117.02132 8892781 "Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True"
25885 117.0698 27745264 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
25886 118.0731 4349384
25887 119.01841 2942055
25888 119.0855 8165821 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
25889 128.06195 6287362 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
25890 129.06976 5933126 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
25891 130.07758 3589078
25892 131.08546 44846744 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
25893 132.08881 12037016
25894 133.05216 4645752 "Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True"
25895 137.07089 23555546 "Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True"
25896 137.54066 8103763
25897 138.0742 3011482
25898 138.5392 2579362
25899 143.03706 4181064 "Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True"
25900 144.04482 2473391 "Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False"
25901 144.54854 4239772
25902 145.05261 47529640 "Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True"
25903 145.547 2614779
25904 146.0511 4441021 "Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3"
25905 146.09631 15292979 "Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True"
25906 146.54582 2953878
25907 147.04968 18922556
25908 147.11673 12873837 "Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
25909 148.05313 1843369
25910 154.01645 1839312 "Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3"
25911 156.00835 2526016
25912 157.01627 5371576 "Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True"
25913 162.12766 8924288 "Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True"
25914 171.03189 174450112 "Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True"
25915 172.03517 15673886
25916 173.02895 56183212
25917 174.03224 5110298
25918 186.04279 1936422 "Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True"
25919 233.08395 10794300 "Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2"
25920 235.08106 3647113
25921 276.08981 98093144 "Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True"
25922 277.09296 13057832
25923 278.08682 30611084
25924 279.08997 4089308
25925 282.15985 2340008 "Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True"
25926 298.19141 13136337 "Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True"
25927 299.19492 2479793
25928 318.13675 141960256 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True"
25929 319.14026 25396170
25930 320.13373 47133412
25931 321.13733 8027026
25932 332.15216 2121202 "Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O"
25933 333.16003 83549104 "Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False"
25934 334.16354 16365051
25935 335.15695 26029278
25936 336.1604 4816209
25937
25938 NAME: Fludioxonil
25939 SCANNUMBER: -1
25940 RETENTIONTIME: -1
25941 RETENTIONINDEX: 2240.8
25942 PRECURSORMZ: 248.039
25943 PRECURSORTYPE: [M]+
25944 IONMODE: Positive
25945 SPECTRUMTYPE: Centroid
25946 FORMULA: C12H6F2N2O2
25947 INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N
25948 INCHI:
25949 SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N
25950 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
25951 COLLISIONENERGY: 70eV
25952 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
25953 INSTRUMENTTYPE: GC-EI-Orbitrap
25954 IONIZATION: EI+
25955 LICENSE: CC BY-NC
25956 COMMENT:
25957 Num Peaks: 24
25958 74.01506 2560404 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
25959 75.02291 2499592 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
25960 76.03072 1932115 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
25961 77.02596 2872929 "Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False"
25962 91.05421 1502435 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
25963 98.01508 1461822
25964 99.02288 5892805 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
25965 100.03066 7558721
25966 101.02599 4236434
25967 103.0416 1597933 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
25968 126.03379 3614468 "Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N"
25969 127.04155 53577140 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
25970 128.04486 8547145
25971 153.04465 17119120 "Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2"
25972 154.05235 38278996
25973 155.05572 4050292
25974 172.06296 1580267
25975 181.03955 2256112 "Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True"
25976 182.04744 29946102
25977 183.05075 3657360
25978 228.03278 2432179
25979 247.0314 1796512 "Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2"
25980 248.03903 137873440 "Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False"
25981 249.0423 18584974
25982 9548
25983 NAME: Terbumeton 9549 NAME: Terbumeton
25984 SCANNUMBER: -1 9550 SCANNUMBER: -1
25985 RETENTIONTIME: -1 9551 RETENTIONTIME: -1
25986 RETENTIONINDEX: 1721 9552 RETENTIONINDEX: 1721
26644 269.09351 20215544 10210 269.09351 20215544
26645 270.08588 6998940 10211 270.08588 6998940
26646 283.11356 8692036 10212 283.11356 8692036
26647 284.11704 1569478 10213 284.11704 1569478
26648 311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False" 10214 311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"
26649
26650 NAME: Fipronil
26651 SCANNUMBER: -1
26652 RETENTIONTIME: -1
26653 RETENTIONINDEX: 2045.7
26654 PRECURSORMZ: 423.93658
26655 PRECURSORTYPE: [M]+
26656 IONMODE: Positive
26657 SPECTRUMTYPE: Centroid
26658 FORMULA: C12H4Cl2F6N4OS
26659 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
26660 INCHI:
26661 SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
26662 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
26663 COLLISIONENERGY: 70eV
26664 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
26665 INSTRUMENTTYPE: GC-EI-Orbitrap
26666 IONIZATION: EI+
26667 LICENSE: CC BY-NC
26668 COMMENT:
26669 Num Peaks: 59
26670 68.99461 1346919 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
26671 77.01337 4528715 "Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True"
26672 103.02116 3849516
26673 108.98366 1313867 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
26674 143.01024 6018750 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
26675 144.01804 1281707 "Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3"
26676 157.01329 3070500 "Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4"
26677 158.98062 2013222 "Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2"
26678 165.9791 1405945
26679 176.97124 2994664 "Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True"
26680 177.97906 7466558 "Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
26681 178.98674 4807916 "Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
26682 179.97603 2821886
26683 180.98376 1337006
26684 191.98204 2263140
26685 193.94951 2074406 "Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False"
26686 200.94794 2103274 "Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3"
26687 203.98227 1384896 "Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
26688 212.94786 33995708 "Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
26689 213.95113 2608114
26690 214.94486 22072846 "Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5"
26691 215.94827 2316038
26692 216.94199 3515533
26693 227.95871 5198549 "Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
26694 229.95592 3306622 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
26695 240.95393 6238943 "Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
26696 242.95123 4631945 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
26697 244.99605 5124992 "Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False"
26698 246.00427 2451039
26699 246.99368 1638443 "Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4"
26700 254.96957 14405399 "Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
26701 255.97292 1858478
26702 256.96661 9878153 "Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2"
26703 258.96381 1684782
26704 261.957 1562958 "Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O"
26705 262.96527 2787806 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
26706 264.96182 1550626
26707 279.96765 1353794
26708 291.96481 1315585 "Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True"
26709 297.00513 1762391 "Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False"
26710 314.97131 1299116 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
26711 323.93695 2259060 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
26712 325.93387 1344970
26713 331.97385 6333364 "Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False"
26714 333.97073 2126322 "Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O"
26715 347.94443 3028228 "Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False"
26716 349.94128 2109411 "Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False"
26717 350.94784 12005144 "Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
26718 351.95087 1640990
26719 352.94476 7928576
26720 354.94165 1534135
26721 366.9429 127051480 "Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
26722 367.9465 14381648
26723 368.93964 86149120
26724 369.94333 9944149
26725 370.93631 16368414
26726 371.94016 1816663
26727 419.94281 2215503
26728 421.94009 1400413
26729
26730 NAME: Flufenacet
26731 SCANNUMBER: -1
26732 RETENTIONTIME: -1
26733 RETENTIONINDEX: 1983.7
26734 PRECURSORMZ: 363.06549
26735 PRECURSORTYPE: [M]+
26736 IONMODE: Positive
26737 SPECTRUMTYPE: Centroid
26738 FORMULA: C14H13F4N3O2S
26739 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
26740 INCHI:
26741 SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F
26742 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
26743 COLLISIONENERGY: 70eV
26744 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
26745 INSTRUMENTTYPE: GC-EI-Orbitrap
26746 IONIZATION: EI+
26747 LICENSE: CC BY-NC
26748 COMMENT:
26749 Num Peaks: 54
26750 68.99458 2405859 "Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True"
26751 75.02289 1985338 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
26752 77.03851 825961 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
26753 82.02126 448005 "Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3"
26754 83.02909 2085901 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
26755 84.04432 758634 "Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
26756 84.0933 817276 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
26757 89.03849 422640 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
26758 91.05417 480702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
26759 94.02126 394571 "Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
26760 95.02906 4055182 "Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
26761 96.00546 4117724 "Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True"
26762 96.03686 932718 "Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
26763 97.04476 1788443 "Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True"
26764 109.04474 4147387 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
26765 110.03997 2356412 "Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True"
26766 111.04778 3086445 "Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False"
26767 112.05556 695240 "Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True"
26768 112.96658 820022 "Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True"
26769 113.03963 727568 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
26770 115.05412 453320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
26771 117.06973 363704 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
26772 121.03213 956484 "Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S"
26773 122.03992 19061436 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
26774 123.01628 29383642 "Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True"
26775 123.04766 17501984 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
26776 124.05554 7662666 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
26777 125.05897 445801
26778 128.98531 475652
26779 135.04771 1270796 "Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False"
26780 136.05559 25089632 "Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True"
26781 137.02699 5897100 "Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False"
26782 138.0348 3727725 "Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True"
26783 138.07117 10043666 "Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True"
26784 139.0746 801008
26785 150.07127 1521058 "Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN"
26786 151.04269 1699024 "Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False"
26787 151.07902 36125540
26788 152.05041 8870715 "Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
26789 153.09457 2215945 "Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False"
26790 154.98828 579110 "Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True"
26791 169.97542 491365
26792 170.98326 973378 "Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True"
26793 180.08177 534892
26794 182.98335 6314120 "Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True"
26795 183.99114 766850
26796 184.97922 373121
26797 193.08958 535489
26798 194.09744 819553 "Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
26799 209.99423 3366347 "Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS"
26800 210.97816 29692308 "Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True"
26801 211.98164 1752375
26802 212.97389 1390811
26803 321.01868 655355
26804
26805 NAME: Mefenacet
26806 SCANNUMBER: -1
26807 RETENTIONTIME: -1
26808 RETENTIONINDEX: 2584.7
26809 PRECURSORMZ: 298.07681
26810 PRECURSORTYPE: [M]+
26811 IONMODE: Positive
26812 SPECTRUMTYPE: Centroid
26813 FORMULA: C16H14N2O2S
26814 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
26815 INCHI:
26816 SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2
26817 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
26818 COLLISIONENERGY: 70eV
26819 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
26820 INSTRUMENTTYPE: GC-EI-Orbitrap
26821 IONIZATION: EI+
26822 LICENSE: CC BY-NC
26823 COMMENT:
26824 Num Peaks: 34
26825 77.03854 9911940 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
26826 78.04638 2854584 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
26827 79.05419 4362890 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
26828 90.03384 1422298 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
26829 91.0542 13867099 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
26830 92.05754 1650893
26831 93.06986 1244081 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
26832 96.00275 1172523
26833 103.05417 1019380 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
26834 104.04942 4766652 "Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True"
26835 105.05729 9626220 "Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
26836 106.06509 9434674 "Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
26837 107.07289 3519172 "Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
26838 109.01062 4782282 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
26839 118.06502 5698128 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
26840 119.08547 1620257 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
26841 120.0807 19676182 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
26842 121.10107 1713179 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
26843 122.00579 1256957 "Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True"
26844 123.01362 1246112
26845 134.05994 3095284 "Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True"
26846 135.01358 949271
26847 136.02148 31541668 "Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True"
26848 137.02481 2533103
26849 138.01724 1434721
26850 147.06781 2978532 "Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
26851 148.07555 6143927 "Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
26852 150.00072 2031417 "Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True"
26853 151.00856 1882259
26854 164.01634 3960766 "Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True"
26855 191.00372 2454418
26856 192.01122 93661608 "Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True"
26857 193.01466 9199599
26858 194.00702 4554545
26859
26860 NAME: Methoprotryne
26861 SCANNUMBER: -1
26862 RETENTIONTIME: -1
26863 RETENTIONINDEX: 2207.7
26864 PRECURSORMZ: 271.14609
26865 PRECURSORTYPE: [M]+
26866 IONMODE: Positive
26867 SPECTRUMTYPE: Centroid
26868 FORMULA: C11H21N5OS
26869 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
26870 INCHI:
26871 SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
26872 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
26873 COLLISIONENERGY: 70eV
26874 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
26875 INSTRUMENTTYPE: GC-EI-Orbitrap
26876 IONIZATION: EI+
26877 LICENSE: CC BY-NC
26878 COMMENT:
26879 Num Peaks: 56
26880 68.02429 3237640 "Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
26881 69.04467 1980843 "Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
26882 74.00584 1805669 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
26883 83.06033 1759297 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
26884 84.98547 1185018 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
26885 91.05421 1017056 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
26886 99.00109 1916721 "Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True"
26887 103.03242 1646691 "Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True"
26888 104.53618 1280731
26889 110.07122 1047715 "Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
26890 111.06647 2805160 "Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4"
26891 116.0276 1452935 "Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
26892 123.06644 1248443 "Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True"
26893 124.06157 1225469
26894 125.06952 2271818
26895 141.02286 1564597 "Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
26896 142.04334 1918782 "Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True"
26897 151.09773 1099862 "Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
26898 152.09303 1897605 "Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
26899 156.03372 7881362 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
26900 156.04629 3267294 "Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False"
26901 157.04176 2238600 "Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False"
26902 158.04945 5333777 "Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True"
26903 167.03853 3476070 "Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True"
26904 167.11647 1715341 "Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False"
26905 169.05418 3357100 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
26906 170.04941 16538437 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True"
26907 171.05718 13720702 "Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False"
26908 172.06044 1454175
26909 180.12428 2188352 "Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True"
26910 182.0495 2520994 "Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
26911 184.06512 19747858 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
26912 185.06847 1640332
26913 196.06514 10009453 "Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True"
26914 197.08553 1393282 "Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True"
26915 198.08072 16135952 "Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
26916 199.08856 5603662 "Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False"
26917 200.09634 12864764 "Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True"
26918 201.09956 1093345
26919 210.08072 1672255 "Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
26920 212.09636 25203208 "Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True"
26921 213.10429 16322186 "Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False"
26922 214.07558 7220538 "Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True"
26923 224.09634 14646181 "Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True"
26924 225.09969 1583058
26925 226.11198 18376224 "Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
26926 227.11526 1665484
26927 238.11202 1754669 "Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S"
26928 240.12758 18078464 "Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True"
26929 241.13609 4122948
26930 242.12337 1217556
26931 256.12244 99327616 "Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True"
26932 257.12598 8494043
26933 258.11822 3980798
26934 270.13815 1037804 "Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS"
26935 271.14609 1697297 "Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False"
26936
26937 NAME: Metribuzin
26938 SCANNUMBER: -1
26939 RETENTIONTIME: -1
26940 RETENTIONINDEX: 1876.1
26941 PRECURSORMZ: 214.0882
26942 PRECURSORTYPE: [M]+
26943 IONMODE: Positive
26944 SPECTRUMTYPE: Centroid
26945 FORMULA: C8H14N4OS
26946 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
26947 INCHI:
26948 SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC
26949 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
26950 COLLISIONENERGY: 70eV
26951 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
26952 INSTRUMENTTYPE: GC-EI-Orbitrap
26953 IONIZATION: EI+
26954 LICENSE: CC BY-NC
26955 COMMENT:
26956 Num Peaks: 33
26957 67.05419 801538 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
26958 69.0083 667030 "Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True"
26959 69.06983 1162671 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
26960 74.00584 2005692 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
26961 81.06986 672590 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
26962 82.06508 4658182 "Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
26963 83.08547 697491 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
26964 87.99635 1226043 "Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True"
26965 89.01673 2175450 "Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True"
26966 103.01981 1491654 "Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False"
26967 108.0443 754066 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO"
26968 110.06 3538339 "Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
26969 111.06778 1006754 "Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False"
26970 114.03716 647022 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
26971 114.99599 2333842 "Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
26972 128.02757 2936982 "Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S"
26973 144.04634 5106646 "Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS"
26974 150.06609 720383 "Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True"
26975 151.07391 1992911
26976 152.08179 766927 "Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True"
26977 153.04797 1845811 "Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S"
26978 154.0432 1285874 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
26979 170.07484 744977 "Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
26980 171.06978 4384938 "Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True"
26981 172.04121 682222
26982 182.03812 5648458 "Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True"
26983 183.0416 674473
26984 184.05385 626962 "Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True"
26985 185.08546 1371681 "Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True"
26986 196.05399 825545 "Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS"
26987 198.06944 59767564 "Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True"
26988 199.07274 7960546
26989 200.065 2721404
26990
26991 NAME: Prometryn
26992 SCANNUMBER: -1
26993 RETENTIONTIME: -1
26994 RETENTIONINDEX: 1894.1
26995 PRECURSORMZ: 241.13536
26996 PRECURSORTYPE: [M]+
26997 IONMODE: Positive
26998 SPECTRUMTYPE: Centroid
26999 FORMULA: C10H19N5S
27000 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
27001 INCHI:
27002 SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
27003 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27004 COLLISIONENERGY: 70eV
27005 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27006 INSTRUMENTTYPE: GC-EI-Orbitrap
27007 IONIZATION: EI+
27008 LICENSE: CC BY-NC
27009 COMMENT:
27010 Num Peaks: 55
27011 68.0243 4663041 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3"
27012 69.04468 4885187 "Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
27013 74.00586 2434556 "Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
27014 83.06033 2455075 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
27015 84.98547 2802096 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
27016 91.05421 1435098 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
27017 93.01961 1485381 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
27018 94.03994 3073549 "Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3"
27019 95.03519 1454417 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4"
27020 99.0011 1505298 "Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
27021 100.00895 1210374
27022 102.01202 1066587 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
27023 105.54401 7329300
27024 110.07125 4874787 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
27025 111.0539 8469886
27026 112.06168 965425 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5"
27027 116.02763 2652706 "Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
27028 117.04802 1787933 "Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S"
27029 125.08212 1553684 "Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True"
27030 127.00721 2344430 "Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
27031 136.06171 1044891 "Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5"
27032 137.08211 1214460 "Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True"
27033 141.02283 1521055 "Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True"
27034 142.04332 5096922 "Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
27035 143.03851 1509114 "Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True"
27036 151.09767 964083 "Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True"
27037 152.02762 2442048 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S"
27038 152.093 6106622 "Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True"
27039 153.10071 955094
27040 156.03369 4671796 "Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
27041 157.04161 5455114
27042 157.0542 1713158 "Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True"
27043 166.10872 3766818 "Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True"
27044 167.11652 1286516
27045 169.05418 10233495 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True"
27046 171.0566 874144
27047 182.04953 1008481 "Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True"
27048 183.0699 1001339 "Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True"
27049 184.06512 84709392 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True"
27050 185.0854 11696520 "Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True"
27051 186.06079 3904119
27052 198.08076 5564978 "Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True"
27053 199.08852 24254688
27054 200.09184 2267287
27055 201.08435 1064042
27056 208.15568 889841 "Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5"
27057 210.08067 1173850 "Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True"
27058 224.09645 1131748 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
27059 226.11194 45646604 "Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True"
27060 227.1151 4563683
27061 228.10759 2150186
27062 240.12764 5354142 "Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S"
27063 241.13536 64465888 "Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False"
27064 242.13878 7597421
27065 243.13116 2947180
27066
27067 NAME: Propargite_isomer1
27068 SCANNUMBER: -1
27069 RETENTIONTIME: -1
27070 RETENTIONINDEX: 2426.8
27071 PRECURSORMZ: 350.15448
27072 PRECURSORTYPE: [M]+
27073 IONMODE: Positive
27074 SPECTRUMTYPE: Centroid
27075 FORMULA: C19H26O4S
27076 INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
27077 INCHI:
27078 SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
27079 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27080 COLLISIONENERGY: 70eV
27081 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27082 INSTRUMENTTYPE: GC-EI-Orbitrap
27083 IONIZATION: EI+
27084 LICENSE: CC BY-NC
27085 COMMENT:
27086 Num Peaks: 44
27087 77.03854 779979 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
27088 79.05419 1498338 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
27089 81.06986 1786534 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
27090 91.05419 2018316 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
27091 93.06987 244543 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
27092 95.08548 845730 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
27093 105.06986 793528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
27094 107.04907 4399366 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
27095 108.05241 370940
27096 109.10114 332901 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
27097 115.05417 793520 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
27098 117.06979 802699 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
27099 118.07758 275263
27100 119.04905 421262 "Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
27101 121.0647 1076980 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
27102 129.06976 267886 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
27103 131.04909 1090078 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
27104 132.05692 905429 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
27105 133.06473 508552 "Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
27106 134.07248 268502 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
27107 135.08029 23095322 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
27108 136.08368 2209862
27109 137.09599 316792 "Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
27110 145.0647 459215 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
27111 149.09601 401605 "Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
27112 150.10384 1511618
27113 161.09601 630059 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
27114 173.09605 6407118 "Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
27115 174.09938 769866
27116 175.11168 943601 "Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
27117 201.05788 455517 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
27118 215.14302 903595 "Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True"
27119 231.13788 1473476 "Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
27120 233.15349 412831 "Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
27121 246.16138 275709
27122 248.17697 1229712
27123 252.08124 308439
27124 257.22629 625929
27125 298.26538 1492759
27126 299.26819 279422
27127 335.1308 1240146 "Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
27128 336.13422 277221
27129 350.15448 1752990 "Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"
27130 351.15787 379100
27131
27132 NAME: Propargite_isomer2
27133 SCANNUMBER: -1
27134 RETENTIONTIME: -1
27135 RETENTIONINDEX: 2429.5
27136 PRECURSORMZ: 350.15442
27137 PRECURSORTYPE: [M]+
27138 IONMODE: Positive
27139 SPECTRUMTYPE: Centroid
27140 FORMULA: C19H26O4S
27141 INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N
27142 INCHI:
27143 SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C
27144 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27145 COLLISIONENERGY: 70eV
27146 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27147 INSTRUMENTTYPE: GC-EI-Orbitrap
27148 IONIZATION: EI+
27149 LICENSE: CC BY-NC
27150 COMMENT:
27151 Num Peaks: 38
27152 77.03853 2115179 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
27153 79.05419 3994768 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
27154 81.06985 6227834 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
27155 91.05419 6013970 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
27156 93.06987 1057452 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
27157 95.0855 1864389 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
27158 103.05418 1119646 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
27159 105.06986 1985952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
27160 107.04907 10050027 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
27161 108.05241 764883
27162 115.05418 1909072 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
27163 117.06979 2358374 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
27164 118.07758 720160
27165 119.0491 1078581 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
27166 121.06471 2276538 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
27167 129.06978 566676 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
27168 130.07765 536101
27169 131.04909 1976360 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
27170 132.05692 1361339 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
27171 133.06476 1040249 "Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
27172 134.07257 551605 "Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
27173 135.08029 49002268 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
27174 136.08368 4826461
27175 145.06471 975978 "Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True"
27176 149.09605 725338 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True"
27177 150.10384 3189173
27178 161.09599 995348 "Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
27179 173.09607 11496317 "Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True"
27180 174.09935 1474590
27181 175.11166 1373165 "Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True"
27182 201.05788 763159 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True"
27183 231.13791 3823428 "Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True"
27184 232.14111 578154
27185 233.15352 914475 "Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True"
27186 246.16122 689443
27187 248.17691 2648982
27188 335.13077 1641920 "Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True"
27189 350.15442 3318070 "Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False"
27190
27191 NAME: Thiofanox
27192 SCANNUMBER: -1
27193 RETENTIONTIME: -1
27194 RETENTIONINDEX: 1214.2
27195 PRECURSORMZ: 216.09338
27196 PRECURSORTYPE: [M]+
27197 IONMODE: Positive
27198 SPECTRUMTYPE: Centroid
27199 FORMULA: C9H18N2O2S
27200 INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N
27201 INCHI:
27202 SMILES: CC(C)(C)C(=NOC(=O)NC)CSC
27203 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27204 COLLISIONENERGY: 70eV
27205 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27206 INSTRUMENTTYPE: GC-EI-Orbitrap
27207 IONIZATION: EI+
27208 LICENSE: CC BY-NC
27209 COMMENT:
27210 Num Peaks: 24
27211 75.02605 60416 "Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True"
27212 77.0053 4178080 "Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS"
27213 78.04639 203694 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
27214 79.00215 264803
27215 79.05421 120473 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
27216 87.02605 49081 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
27217 87.04398 46357 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
27218 89.0385 85096 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
27219 95.01586 1146694 "Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S"
27220 99.04394 55321 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
27221 103.05421 256537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
27222 119.05223 1899486 "Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS"
27223 120.05181 108943
27224 121.0647 93105 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
27225 123.04709 79867 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S"
27226 137.06277 311484 "Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2"
27227 139.05409 46318 "Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S"
27228 147.08353 182780 "Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS"
27229 161.09917 2048650 "Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS"
27230 162.10258 255999
27231 163.09595 84577
27232 229.16202 45048
27233 326.96558 105184
27234 415.03626 53962
27235
27236 NAME: Cyazofamid
27237 SCANNUMBER: -1
27238 RETENTIONTIME: -1
27239 RETENTIONINDEX: 2429.8
27240 PRECURSORMZ: 324.04407
27241 PRECURSORTYPE: [M]+
27242 IONMODE: Positive
27243 SPECTRUMTYPE: Centroid
27244 FORMULA: C13H13ClN4O2S
27245 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
27246 INCHI:
27247 SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
27248 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27249 COLLISIONENERGY: 70eV
27250 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27251 INSTRUMENTTYPE: GC-EI-Orbitrap
27252 IONIZATION: EI+
27253 LICENSE: CC BY-NC
27254 COMMENT:
27255 Num Peaks: 65
27256 68.05757 30051
27257 72.08885 21557
27258 75.02291 44336 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
27259 76.03074 24724 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
27260 96.09329 68699 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
27261 98.0362 100837 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
27262 98.10448 52182
27263 101.05969 35187 "Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
27264 102.04636 120422 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
27265 103.05417 590940 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
27266 104.06197 159550 "Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
27267 108.0113 2013884 "Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
27268 110.00713 82522
27269 126.03108 46272 "Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2"
27270 126.06741 71158 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
27271 137.01483 44300 "Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True"
27272 144.05693 57114 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
27273 148.088 47403 "Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3"
27274 148.12448 73111
27275 153.06973 30191 "Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True"
27276 154.9716 20188 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
27277 155.06027 239677 "Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True"
27278 157.10114 38775 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
27279 164.02603 206900 "Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True"
27280 165.06987 41795 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
27281 166.02319 21663
27282 166.07762 74544 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
27283 170.07248 39014
27284 179.0854 42134 "Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2"
27285 181.06401 28108 "Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False"
27286 181.0856 50782 "Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O"
27287 181.10103 72555 "Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2"
27288 185.09599 65187 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
27289 185.13236 21304
27290 189.06988 45771 "Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S"
27291 191.00096 26266 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
27292 191.17926 30623
27293 192.09311 33802
27294 195.04706 62914 "Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2"
27295 195.08011 21798
27296 199.04224 161760 "Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS"
27297 200.04561 24380
27298 205.19524 31504
27299 210.99072 34650
27300 211.07527 27111 "Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4"
27301 212.08301 50252 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
27302 214.09418 27395 "Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O"
27303 214.99512 20626 "Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S"
27304 216.0323 127328 "Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True"
27305 217.04033 283370 "Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False"
27306 217.19499 23481
27307 218.0293 271966 "Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S"
27308 219.03726 79008
27309 219.13796 22666
27310 223.0972 45096 "Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4"
27311 223.13254 31991
27312 227.07349 135972 "Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O"
27313 241.08882 35006 "Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O"
27314 255.12271 33345
27315 324.04407 507207 "Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False"
27316 341.01776 29535
27317 342.01791 27852
27318 355.06961 31833
27319 415.03693 20381
27320 429.08835 22286
27321
27322 NAME: Ethiprole
27323 SCANNUMBER: -1
27324 RETENTIONTIME: -1
27325 RETENTIONINDEX: 2434.5
27326 PRECURSORMZ: 395.79877
27327 PRECURSORTYPE: [M]+
27328 IONMODE: Positive
27329 SPECTRUMTYPE: Centroid
27330 FORMULA: C13H9Cl2F3N4OS
27331 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
27332 INCHI:
27333 SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
27334 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27335 COLLISIONENERGY: 70eV
27336 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27337 INSTRUMENTTYPE: GC-EI-Orbitrap
27338 IONIZATION: EI+
27339 LICENSE: CC BY-NC
27340 COMMENT:
27341 Num Peaks: 268
27342 67.05418 8251 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
27343 69.03342 17402 "Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
27344 75.02291 36378 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
27345 77.03853 78164 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
27346 78.04638 17703 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
27347 79.04977 5693
27348 80.06197 10146 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
27349 85.02835 11226
27350 88.05182 24016 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
27351 89.03852 24315 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
27352 92.06199 13834 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
27353 93.06987 27387 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
27354 93.94124 8717
27355 94.07764 26848 "Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3"
27356 95.0491 16742 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
27357 96.05685 16645
27358 96.09328 12804
27359 97.06475 21584 "Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
27360 98.03619 34828 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O"
27361 99.04399 11154 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
27362 99.9823 5766
27363 100.05171 16567 "Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O"
27364 100.12007 9856
27365 105.06985 31159 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
27366 107.04909 17709 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
27367 108.0113 68506 "Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS"
27368 108.09325 16361
27369 109.02848 8606
27370 109.06481 9484 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
27371 110.03622 18730 "Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O"
27372 110.10894 16923
27373 112.05177 16815 "Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O"
27374 114.06749 43337 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
27375 114.53461 5719
27376 115.03888 12526 "Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S"
27377 115.05416 24575 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
27378 116.06194 17331 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
27379 118.99783 10528 "Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS"
27380 120.05692 7537 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
27381 121.06469 7929 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
27382 123.04389 5804 "Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4"
27383 123.11668 21205
27384 124.07568 9974 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
27385 124.12453 13749
27386 126.03115 7884
27387 127.05401 32892 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
27388 128.06192 34718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
27389 130.07761 37721 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3"
27390 132.09325 39481
27391 134.0361 23094 "Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO"
27392 134.07246 32099 "Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O"
27393 134.9926 10758 "Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2"
27394 136.08371 8576
27395 137.04169 16548 "Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S"
27396 137.13237 39172
27397 139.03882 10973 "Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S"
27398 139.05406 17928 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
27399 139.0752 16400 "Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3"
27400 139.14801 16844
27401 140.06166 14567 "Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3"
27402 141.06975 21894 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
27403 143.01015 33076 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3"
27404 143.08546 21197
27405 146.93822 5065 "Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O"
27406 147.08031 18727
27407 148.12456 11841
27408 149.02324 56941 "Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S"
27409 149.13238 56365
27410 150.06749 24260
27411 150.10379 14808
27412 152.06197 26659 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
27413 153.06972 18588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
27414 155.06023 64218 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
27415 155.97936 13371 "Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S"
27416 156.09329 13530
27417 156.96846 36715 "Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S"
27418 157.10106 34565
27419 159.08028 18398
27420 162.14023 19695
27421 163.14796 39454
27422 164.02594 5439 "Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN"
27423 164.15599 14829
27424 164.94885 8132 "Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S"
27425 166.02309 12321 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N"
27426 166.07764 5619 "Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3"
27427 166.16708 5279
27428 167.0854 29937
27429 169.06473 10308 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
27430 169.19496 10286
27431 170.07246 18951 "Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O"
27432 172.08806 6244 "Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3"
27433 173.09592 19037
27434 174.02461 22540 "Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O"
27435 174.06746 14406
27436 174.10382 10168
27437 175.07527 16660 "Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3"
27438 175.14809 37589
27439 176.15587 13358
27440 177.16364 8936
27441 177.97896 52324 "Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False"
27442 178.96464 5710 "Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S"
27443 179.03384 15450 "Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS"
27444 179.08533 19592
27445 179.17928 14629
27446 180.07742 20150 "Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3"
27447 180.09318 15418
27448 180.18265 6926
27449 180.4794 7547
27450 180.95323 6871 "Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2"
27451 181.08574 18666 "Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4"
27452 181.19476 8153
27453 182.07149 22910 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
27454 183.06795 5529 "Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O"
27455 183.08029 27543
27456 184.08815 10061 "Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3"
27457 185.02661 22414 "Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O"
27458 185.09598 32856
27459 186.0074 13199 "Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S"
27460 186.09935 14324
27461 189.06981 11576 "Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO"
27462 189.16365 23566
27463 191.17926 24243
27464 191.48015 11399
27465 191.98204 30763 "Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True"
27466 193.19507 12843
27467 193.97964 15046 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
27468 195.04723 13025 "Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4"
27469 195.08012 18293
27470 196.12466 19639
27471 196.98491 13065 "Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2"
27472 197.09586 5694
27473 198.10362 12832
27474 200.10394 9185
27475 201.03508 20126 "Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O"
27476 201.09085 9123
27477 201.16367 6199
27478 203.98238 8865 "Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True"
27479 205.47783 10370
27480 205.9794 14342 "Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN"
27481 209.08073 17976 "Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4"
27482 209.13245 7875
27483 209.22617 6387
27484 210.10358 15653
27485 210.99071 11001 "Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S"
27486 212.08308 22801 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O"
27487 212.94784 141265 "Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
27488 214.94481 112472 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
27489 215.94792 6780
27490 216.94215 11851
27491 217.19514 15494
27492 218.02919 8369 "Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3"
27493 220.04002 15624 "Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS"
27494 220.12445 10841
27495 221.15289 12257
27496 223.13278 6041
27497 225.04279 34269
27498 225.11324 20629
27499 226.99532 16833 "Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True"
27500 227.12775 9056
27501 227.17941 5917
27502 227.95874 65902 "Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
27503 228.09311 14137
27504 229.95586 40288 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N"
27505 230.13007 14369
27506 230.20316 12656
27507 230.93016 14276 "Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS"
27508 233.15356 13385
27509 234.08873 21180 "Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3"
27510 235.0964 7907
27511 236.08307 8524
27512 238.09848 12764
27513 239.08525 9559
27514 240.11415 6509
27515 240.95404 47887 "Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
27516 241.089 12343 "Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4"
27517 241.19461 5302
27518 242.01894 10477 "Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS"
27519 242.9514 26728 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2"
27520 245.00656 6154 "Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4"
27521 248.98863 8799 "Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS"
27522 249.98798 6779
27523 252.96419 8271
27524 254.96953 117947 "Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
27525 255.12251 7095
27526 255.9252 14483 "Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS"
27527 256.9667 73188 "Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2"
27528 258.12503 11525
27529 258.96399 10241
27530 262.13477 8431
27531 262.96524 24757 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
27532 265.01968 21852 "Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS"
27533 266.9989 13915 "Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4"
27534 267.15839 5695
27535 268.05695 19740
27536 269.97833 7786
27537 271.24185 6069
27538 273.25738 15766
27539 276.28122 7082
27540 281.05102 14507
27541 281.17407 5387
27542 282.05014 7842
27543 283.24194 5694
27544 289.97601 40117 "Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S"
27545 290.29681 8170
27546 291.0669 29614
27547 291.30481 6004
27548 291.97293 11430
27549 292.07498 16999
27550 293.17426 5804
27551 299.06171 8419 "Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S"
27552 301.01419 29016 "Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS"
27553 303.01135 10693 "Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True"
27554 304.31116 6187
27555 314.29718 14867
27556 314.97134 61315 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S"
27557 316.98697 68774 "Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S"
27558 318.05374 33849
27559 318.32812 23101
27560 318.98297 17041
27561 319.05713 11382
27562 323.86356 7073
27563 323.93741 5356 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S"
27564 324.98657 26952
27565 325.04703 7858
27566 326.04077 12746
27567 327.04462 8936
27568 328.96188 5581 "Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False"
27569 331.97388 15146
27570 332.99124 13839
27571 343.01477 13421
27572 344.34369 11228
27573 344.97595 14924
27574 346.35904 5398
27575 348.01459 11585
27576 348.95126 7209 "Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True"
27577 350.94784 78527 "Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
27578 351.9556 130410 "Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True"
27579 352.94449 70746
27580 353.95276 68200
27581 355.06955 19875
27582 355.94995 17639
27583 366.94287 503779 "Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True"
27584 367.95023 107553
27585 368.93976 306247
27586 369.94724 60288
27587 370.93658 67303
27588 374.94784 13049 "Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S"
27589 375.03299 8405
27590 379.987 73639
27591 380.9902 9782
27592 381.98355 74322
27593 382.97382 8376 "Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True"
27594 387.04834 18275
27595 388.96353 6253
27596 391.96817 9891
27597 393.80261 5670
27598 393.95337 15791
27599 395.79877 5074
27600 400.98456 16383
27601 404.05106 8681
27602 405.05951 37246
27603 406.06262 6070
27604 417.97055 5182
27605 461.96039 20288
27606 511.957 14056
27607 512.94397 30264
27608 513.95032 8412
27609 593.14746 5786
27610
27611 NAME: Pyridaben
27612 SCANNUMBER: -1
27613 RETENTIONTIME: -1
27614 RETENTIONINDEX: 2723.8
27615 PRECURSORMZ: 364.13681
27616 PRECURSORTYPE: [M]+
27617 IONMODE: Positive
27618 SPECTRUMTYPE: Centroid
27619 FORMULA: C19H25ClN2OS
27620 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
27621 INCHI:
27622 SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
27623 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27624 COLLISIONENERGY: 70eV
27625 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27626 INSTRUMENTTYPE: GC-EI-Orbitrap
27627 IONIZATION: EI+
27628 LICENSE: CC BY-NC
27629 COMMENT:
27630 Num Peaks: 26
27631 91.05423 15805347 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
27632 104.06203 3091632 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
27633 105.06988 32289046 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
27634 106.07323 2759501
27635 107.0855 3402150 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
27636 115.05421 12360427 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
27637 116.06203 4112411 "Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
27638 117.06982 35381592 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
27639 118.07314 3237754
27640 119.0855 40019084 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
27641 120.08884 3391971
27642 128.06198 2307975 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
27643 129.06978 2457736 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
27644 131.08551 10867861 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
27645 132.09331 16957646 "Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
27646 133.09668 2190573
27647 145.1012 4439682 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
27648 147.11674 201206656 "Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
27649 148.11998 22855752
27650 217.01971 5143012 "Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True"
27651 308.07434 6999645
27652 309.08221 30285038 "Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
27653 310.08536 7027391
27654 311.07904 10965325
27655 364.13681 6205225 "Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False"
27656 366.13388 2148228
27657
27658 NAME: Thiabendazole
27659 SCANNUMBER: -1
27660 RETENTIONTIME: -1
27661 RETENTIONINDEX: 2074.2
27662 PRECURSORMZ: 201.03538
27663 PRECURSORTYPE: [M]+
27664 IONMODE: Positive
27665 SPECTRUMTYPE: Centroid
27666 FORMULA: C10H7N3S
27667 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
27668 INCHI:
27669 SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
27670 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27671 COLLISIONENERGY: 70eV
27672 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27673 INSTRUMENTTYPE: GC-EI-Orbitrap
27674 IONIZATION: EI+
27675 LICENSE: CC BY-NC
27676 COMMENT:
27677 Num Peaks: 26
27678 83.99023 286339 "Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True"
27679 85.10114 313117
27680 90.03381 783227 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
27681 91.05419 405700 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
27682 92.062 289787
27683 103.05416 890463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
27684 111.00108 451105 "Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True"
27685 120.00273 260949
27686 129.04462 1976297 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
27687 130.05249 3026370
27688 131.08543 250161
27689 134.00577 249516 "Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS"
27690 142.05249 568322
27691 143.08545 439695
27692 146.00581 546244 "Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS"
27693 147.01358 395850
27694 147.08031 407355
27695 156.05543 247921 "Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True"
27696 173.01685 1079083 "Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True"
27697 174.02457 24686134
27698 175.02783 2623701
27699 176.02028 1179335
27700 200.02763 478625 "Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S"
27701 201.03538 22162788 "Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False"
27702 202.03867 2508878
27703 203.03108 1102010
27704
27705 NAME: Tricyclazole
27706 SCANNUMBER: -1
27707 RETENTIONTIME: -1
27708 RETENTIONINDEX: 2214.6
27709 PRECURSORMZ: 189.0354
27710 PRECURSORTYPE: [M]+
27711 IONMODE: Positive
27712 SPECTRUMTYPE: Centroid
27713 FORMULA: C9H7N3S
27714 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
27715 INCHI:
27716 SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23
27717 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27718 COLLISIONENERGY: 70eV
27719 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27720 INSTRUMENTTYPE: GC-EI-Orbitrap
27721 IONIZATION: EI+
27722 LICENSE: CC BY-NC
27723 COMMENT:
27724 Num Peaks: 38
27725 68.97929 132151 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
27726 77.03853 166212 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
27727 78.04639 143880 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
27728 81.98711 116148
27729 84.00279 162648
27730 89.03853 225323 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
27731 90.03382 193373 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
27732 92.062 342648
27733 94.99494 128163 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
27734 95.0491 136932
27735 103.05415 133537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
27736 108.00272 206245
27737 109.01059 392284 "Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True"
27738 118.05244 1260426 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
27739 119.99023 155623 "Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS"
27740 121.01054 536411 "Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True"
27741 121.0647 372590
27742 122.00577 325165 "Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS"
27743 131.07291 275310
27744 131.08545 207716
27745 132.08073 131971
27746 134.00577 489349 "Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True"
27747 135.01358 2071023
27748 136.02147 410656 "Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True"
27749 137.00943 179777
27750 147.00099 490442 "Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True"
27751 161.01671 5690436 "Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True"
27752 162.02444 3856141
27753 163.0124 253311
27754 163.0278 508972
27755 164.02029 272237
27756 180.03508 1148344
27757 189.0354 11099582 "Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False"
27758 190.03871 1110574
27759 191.03117 498743
27760 221.08437 118639
27761 225.04279 116388
27762 429.08874 158445
27763
27764 NAME: Simetryn
27765 SCANNUMBER: -1
27766 RETENTIONTIME: -1
27767 RETENTIONINDEX: 1890.9
27768 PRECURSORMZ: 213.104
27769 PRECURSORTYPE: [M]+
27770 IONMODE: Positive
27771 SPECTRUMTYPE: Centroid
27772 FORMULA: C8H15N5S
27773 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
27774 INCHI:
27775 SMILES: CCNC1=NC(=NC(=N1)SC)NCC
27776 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27777 COLLISIONENERGY: 70eV
27778 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27779 INSTRUMENTTYPE: GC-EI-Orbitrap
27780 IONIZATION: EI+
27781 LICENSE: CC BY-NC
27782 COMMENT:
27783 Num Peaks: 50
27784 68.02428 5301770 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
27785 69.04464 1326294 "Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True"
27786 71.0603 1538445 "Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
27787 74.00583 1437002 "Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
27788 84.98544 2908110 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
27789 91.52832 1749181
27790 93.01952 1264586 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
27791 96.05552 7523309 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
27792 97.06334 1806246
27793 99.00104 1700794 "Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
27794 100.00885 1178503
27795 103.03235 3063134 "Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
27796 111.06641 4029178 "Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True"
27797 113.01662 1213284 "Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True"
27798 115.05412 845794
27799 122.07105 1383820 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3"
27800 123.06634 3063608 "Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True"
27801 124.08672 1066547 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
27802 128.02753 3319334 "Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
27803 137.08205 3039108 "Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4"
27804 138.07727 6431748 "Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
27805 139.08507 2567809
27806 140.0929 1579200 "Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True"
27807 142.03067 1518133
27808 149.08202 1086193 "Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4"
27809 152.09294 5008555 "Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True"
27810 153.0963 877431
27811 155.03839 22592358 "Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True"
27812 156.03352 2989869 "Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
27813 157.0415 2777219
27814 166.10864 1246894 "Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True"
27815 167.11642 4123798
27816 170.04933 23396956 "Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
27817 171.05255 2236695
27818 171.06961 1136092 "Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True"
27819 172.0451 1037854
27820 175.1116 1430070
27821 177.09084 1533774
27822 180.12419 3837925 "Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5"
27823 185.07282 11778116
27824 186.07616 809268
27825 189.12718 1546306
27826 196.07754 1672238
27827 198.08061 12631119 "Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True"
27828 205.08585 2464707
27829 212.09633 7568302 "Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S"
27830 213.10403 80881376 "Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False"
27831 214.10725 8063588
27832 215.09985 3856621
27833 217.15849 1351020
27834
27835 NAME: Sulfentrazone
27836 SCANNUMBER: -1
27837 RETENTIONTIME: -1
27838 RETENTIONINDEX: 2507.8
27839 PRECURSORMZ: 385.98114
27840 PRECURSORTYPE: [M-CH3]+.
27841 IONMODE: Positive
27842 SPECTRUMTYPE: Centroid
27843 FORMULA: C11H10Cl2F2N4O3S
27844 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
27845 INCHI:
27846 SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl
27847 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27848 COLLISIONENERGY: 70eV
27849 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27850 INSTRUMENTTYPE: GC-EI-Orbitrap
27851 IONIZATION: EI+
27852 LICENSE: CC BY-NC
27853 COMMENT:
27854 Num Peaks: 115
27855 71.08549 557891 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
27856 74.00361 467181 "Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True"
27857 75.01029 375950
27858 76.01815 814341
27859 78.9848 306842 "Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
27860 84.98387 344800 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
27861 85.10115 815174
27862 85.97912 381334 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
27863 88.0181 527646 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
27864 92.03059 1192734 "Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
27865 96.98393 821851 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
27866 97.97919 304365 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
27867 98.98082 278786
27868 99.11675 237546
27869 101.0134 1694055 "Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2"
27870 103.02903 1113800 "Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2"
27871 106.94493 390109 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
27872 108.94192 257934
27873 109.97916 4839002 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
27874 110.98692 699361 "Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4"
27875 111.97617 1977182 "Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N"
27876 112.98998 978263 "Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2"
27877 114.03377 250977 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
27878 114.0675 251516 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2"
27879 114.98707 260878
27880 118.94502 297177 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
27881 122.99956 234495 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
27882 123.99484 1358908 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
27883 125.99178 691132 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
27884 125.99784 256749 "Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO"
27885 127.98965 659915 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
27886 133.95581 271801 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
27887 136.99004 4692307 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
27888 137.99785 840082 "Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO"
27889 138.98704 2299269 "Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2"
27890 139.0056 657030 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
27891 139.99486 272110 "Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO"
27892 145.10109 634058
27893 145.9558 7225264 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
27894 146.95914 443818
27895 147.95279 4636786 "Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N"
27896 148.95618 265820
27897 149.9499 717142
27898 155.00055 1507119 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
27899 156.99768 528836 "Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S"
27900 157.95578 1403172 "Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
27901 158.96352 355881 "Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
27902 159.95282 1085888 "Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N"
27903 160.96675 545598 "Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2"
27904 161.95 246596
27905 162.96384 250520 "Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2"
27906 163.96631 1101126 "Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO"
27907 164.98502 255610 "Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O"
27908 165.96341 699001 "Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO"
27909 172.96674 2491820 "Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
27910 173.95081 1595730 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
27911 174.96374 1689243 "Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2"
27912 175.94777 1120210 "Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO"
27913 176.96092 248892
27914 178.01657 6155245 "Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3"
27915 179.01999 646880
27916 180.01358 2114838 "Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3"
27917 181.00362 628545 "Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2"
27918 182.01148 277548
27919 186.98238 5131920 "Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2"
27920 187.98567 383368
27921 188.97934 3252378 "Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2"
27922 189.9826 256943
27923 190.97633 587316
27924 198.94594 3046364 "Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
27925 199.94919 241638
27926 200.94299 2398566 "Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O"
27927 202.93988 576414
27928 213.99322 1387255 "Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
27929 215.99042 858295 "Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3"
27930 216.98328 490816 "Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True"
27931 221.02246 250865 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
27932 231.00066 346234 "Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4"
27933 232.00847 530671 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
27934 245.96315 616764 "Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O"
27935 247.96014 365032 "Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S"
27936 251.95207 305997 "Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False"
27937 256.99869 427981 "Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
27938 258.99606 266725 "Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O"
27939 271.01907 4715930 "Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
27940 272.02734 2959829
27941 273.03494 4099662 "Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
27942 274.02457 1122038 "Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S"
27943 275.03189 857777
27944 279.98496 4794666 "Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
27945 280.9888 427252
27946 281.98203 2874380
27947 283.979 478401
27948 286.98956 4326134 "Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
27949 287.99268 405755
27950 288.98657 2908341 "Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4"
27951 290.98346 467758
27952 306.99579 21881936 "Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
27953 307.99905 2078694
27954 308.9928 14066273
27955 309.996 1381040
27956 310.98984 2206302
27957 351.0123 22597466 "Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True"
27958 352.01611 2520145
27959 353.009 7790466 "Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3"
27960 354.01285 904334
27961 355.00388 267200
27962 366.98288 780087 "Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True"
27963 368.97964 505497 "Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S"
27964 385.98114 17642018
27965 386.98474 2038962
27966 387.978 11793421
27967 388.98175 1338176
27968 389.97461 2120071
27969 390.9787 239391
27970
27971 NAME: Terbutryn
27972 SCANNUMBER: -1
27973 RETENTIONTIME: -1
27974 RETENTIONINDEX: 1927.7
27975 PRECURSORMZ: 241.13538
27976 PRECURSORTYPE: [M]+
27977 IONMODE: Positive
27978 SPECTRUMTYPE: Centroid
27979 FORMULA: C10H19N5S
27980 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
27981 INCHI:
27982 SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
27983 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
27984 COLLISIONENERGY: 70eV
27985 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
27986 INSTRUMENTTYPE: GC-EI-Orbitrap
27987 IONIZATION: EI+
27988 LICENSE: CC BY-NC
27989 COMMENT:
27990 Num Peaks: 49
27991 68.0243 4461782 "Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
27992 74.00584 1426732 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True"
27993 83.06033 3592268 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
27994 84.98545 2040934 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S"
27995 93.01958 775791 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4"
27996 96.05557 4506557 "Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
27997 99.00108 1263502 "Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True"
27998 102.01202 1112117 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S"
27999 105.54403 1785861
28000 110.0461 807859 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
28001 111.05392 7212473
28002 112.07424 930284
28003 113.0557 1330194
28004 115.05418 790202 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28005 116.02765 1973695 "Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
28006 127.00722 1417881 "Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True"
28007 128.0276 2973641 "Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True"
28008 131.0637 828445 "Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True"
28009 136.0869 5352872 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3"
28010 138.07736 3666612 "Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
28011 139.08518 2800551
28012 142.03075 1895140
28013 151.09781 914941 "Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True"
28014 152.09302 3772217 "Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True"
28015 153.11337 1983339 "Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True"
28016 156.03372 6056552 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True"
28017 156.05887 1058112 "Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True"
28018 157.04163 6194066
28019 168.04639 911356
28020 169.05418 766813 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True"
28021 170.04941 58974840 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True"
28022 171.05264 4047708
28023 172.04517 2609501
28024 182.04942 849184 "Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S"
28025 183.06998 1425252 "Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True"
28026 184.06519 7813235 "Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True"
28027 185.07294 73280256
28028 186.07622 6837955
28029 187.06862 2984155
28030 198.08075 2837566 "Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True"
28031 199.08861 1085880
28032 209.08556 1735528 "Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S"
28033 210.08063 1568287 "Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True"
28034 224.09639 1571875 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S"
28035 226.11195 65086484 "Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True"
28036 227.11525 3828332
28037 228.10765 2783331
28038 241.13538 15701413 "Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False"
28039 242.13886 1518105
28040
28041 NAME: Bitertanol_isomer1
28042 SCANNUMBER: -1
28043 RETENTIONTIME: -1
28044 RETENTIONINDEX: 2714.6
28045 PRECURSORMZ: 268.14548
28046 PRECURSORTYPE: [M]+
28047 IONMODE: Positive
28048 SPECTRUMTYPE: Centroid
28049 FORMULA: C20H23N3O2
28050 INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
28051 INCHI:
28052 SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
28053 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28054 COLLISIONENERGY: 70eV
28055 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28056 INSTRUMENTTYPE: GC-EI-Orbitrap
28057 IONIZATION: EI+
28058 LICENSE: CC BY-NC
28059 COMMENT:
28060 Num Peaks: 14
28061 70.03996 2001046 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
28062 112.05045 3039869 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
28063 115.05418 3695384 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28064 139.05411 1034262 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
28065 141.06975 4794412 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
28066 142.07767 946852
28067 151.05421 697161 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
28068 152.06197 3098720
28069 153.06979 1325678 "Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
28070 168.11317 6733095 "Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
28071 169.06484 3456734 "Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
28072 169.1165 612546
28073 170.0725 59359012 "Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
28074 171.07579 7524659
28075
28076 NAME: Bitertanol_isomer2
28077 SCANNUMBER: -1
28078 RETENTIONTIME: -1
28079 RETENTIONINDEX: 2725
28080 PRECURSORMZ: 327.9649
28081 PRECURSORTYPE: [M]+
28082 IONMODE: Positive
28083 SPECTRUMTYPE: Centroid
28084 FORMULA: C20H23N3O2
28085 INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N
28086 INCHI:
28087 SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
28088 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28089 COLLISIONENERGY: 70eV
28090 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28091 INSTRUMENTTYPE: GC-EI-Orbitrap
28092 IONIZATION: EI+
28093 LICENSE: CC BY-NC
28094 COMMENT:
28095 Num Peaks: 28
28096 69.06983 163766 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
28097 70.07768 228343 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
28098 71.08549 222025 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
28099 81.06986 237247 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
28100 83.08546 153263 "Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
28101 85.10113 314494 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
28102 97.10114 342605 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
28103 104.06199 81990 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
28104 111.11677 185421 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
28105 112.05042 535786 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
28106 115.05417 553083 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28107 139.05409 165099 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
28108 141.06975 755269 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
28109 142.07767 139800
28110 151.05414 105957 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
28111 152.06194 479625
28112 153.06976 269664 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True"
28113 155.08534 101273 "Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True"
28114 161.13242 92189 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
28115 168.1131 1584340 "Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
28116 169.06471 521926 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True"
28117 169.11647 125849
28118 170.07251 8176887 "Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False"
28119 171.07588 1059286
28120 183.08048 111714 "Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True"
28121 211.07524 130781 "Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True"
28122 212.08307 108331 "Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False"
28123 262.09763 109571 "Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True"
28124
28125 NAME: Bromuconazole_isomer1
28126 SCANNUMBER: -1
28127 RETENTIONTIME: -1
28128 RETENTIONINDEX: 2485.5
28129 PRECURSORMZ: 342.01697
28130 PRECURSORTYPE: [M]+
28131 IONMODE: Positive
28132 SPECTRUMTYPE: Centroid
28133 FORMULA: C13H12BrCl2N3O
28134 INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
28135 INCHI:
28136 SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
28137 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28138 COLLISIONENERGY: 70eV
28139 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28140 INSTRUMENTTYPE: GC-EI-Orbitrap
28141 IONIZATION: EI+
28142 LICENSE: CC BY-NC
28143 COMMENT:
28144 Num Peaks: 38
28145 99.02285 328464 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
28146 108.98392 865011 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
28147 109.99172 435226
28148 110.98093 288436
28149 115.05418 1181608 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28150 122.99947 357741 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
28151 128.06197 422065 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
28152 129.06976 302413 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28153 137.98662 520927 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
28154 144.05688 330343 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
28155 144.96046 499810 "Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
28156 146.95747 353995 "Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2"
28157 149.0152 640167 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
28158 150.02296 273594
28159 158.97627 667334 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
28160 160.97327 409390 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
28161 161.96741 644780 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
28162 162.9706 331277
28163 163.96533 749610 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
28164 172.95557 27176388 "Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
28165 173.95885 2007956
28166 174.95252 17634676 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
28167 175.95584 1283195
28168 176.94952 2970396
28169 176.96063 288623
28170 178.01785 725446 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
28171 212.98671 486669 "Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
28172 213.99327 1311104
28173 215.0023 699516 "Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
28174 215.99046 897578
28175 216.99942 308211
28176 292.91284 8300628 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
28177 293.9162 842811
28178 294.91058 13011687
28179 295.91388 1369025
28180 296.90784 5918378
28181 297.91116 614435
28182 298.90494 822871
28183
28184 NAME: Bromuconazole_isomer2
28185 SCANNUMBER: -1
28186 RETENTIONTIME: -1
28187 RETENTIONINDEX: 2527.8
28188 PRECURSORMZ: 341.98236
28189 PRECURSORTYPE: [M]+
28190 IONMODE: Positive
28191 SPECTRUMTYPE: Centroid
28192 FORMULA: C13H12BrCl2N3O
28193 INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N
28194 INCHI:
28195 SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
28196 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28197 COLLISIONENERGY: 70eV
28198 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28199 INSTRUMENTTYPE: GC-EI-Orbitrap
28200 IONIZATION: EI+
28201 LICENSE: CC BY-NC
28202 COMMENT:
28203 Num Peaks: 41
28204 69.06983 605682 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
28205 71.08549 1346054 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
28206 75.02288 290427 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
28207 83.08547 788379 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
28208 84.09333 322227 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
28209 85.10114 1722083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
28210 99.11679 490676
28211 108.98392 897735 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
28212 109.99174 422856
28213 110.98095 306564
28214 113.13239 301271
28215 122.99952 414988 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
28216 137.98657 405753 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
28217 144.05688 297677 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
28218 144.96043 471322 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
28219 149.01524 674252 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
28220 150.02307 293291
28221 158.97623 687270 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
28222 160.97318 479657 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2"
28223 161.96741 1734091 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False"
28224 163.03079 396900 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
28225 163.9653 1709017 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO"
28226 172.95555 28704702 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
28227 173.95886 2142433
28228 174.95252 18239028 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O"
28229 175.95581 1365118
28230 176.94954 2910022
28231 178.01787 808486 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N"
28232 212.98679 645968 "Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True"
28233 213.99327 3064700
28234 215.00243 1406187 "Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
28235 215.9904 2006515
28236 216.9996 551687
28237 217.98741 364509
28238 292.91284 7100940 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True"
28239 293.91602 763374
28240 294.91058 10981566
28241 295.91385 1209662
28242 296.90781 5000881
28243 297.91119 542667
28244 298.90488 682780
28245
28246 NAME: Cyproconazole_isomer1
28247 SCANNUMBER: -1
28248 RETENTIONTIME: -1
28249 RETENTIONINDEX: 2235.3
28250 PRECURSORMZ: 263.14297
28251 PRECURSORTYPE: [M]+
28252 IONMODE: Positive
28253 SPECTRUMTYPE: Centroid
28254 FORMULA: C15H18ClN3O
28255 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
28256 INCHI:
28257 SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
28258 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28259 COLLISIONENERGY: 70eV
28260 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28261 INSTRUMENTTYPE: GC-EI-Orbitrap
28262 IONIZATION: EI+
28263 LICENSE: CC BY-NC
28264 COMMENT:
28265 Num Peaks: 39
28266 69.06983 230523 "Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
28267 70.07768 319409 "Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False"
28268 75.02291 296670 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
28269 77.03853 230908 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
28270 82.03994 3703642 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
28271 83.04775 1577285
28272 89.03854 701546 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
28273 90.04639 143639 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
28274 91.05419 142655 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
28275 98.99956 176193 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
28276 103.05417 139214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
28277 110.03481 136575 "Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
28278 110.99955 569166 "Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
28279 112.00736 131241
28280 112.99654 257913
28281 115.05417 242441 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28282 125.01518 3471030 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
28283 126.01853 337461
28284 127.0122 1265368
28285 128.06194 269496 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
28286 129.06976 248019 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28287 138.10252 283036 "Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
28288 138.99443 8563099 "Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
28289 139.0056 956118 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
28290 139.05414 137191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
28291 139.99773 672729
28292 140.99141 2829586
28293 141.0697 134322 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
28294 141.99487 232064
28295 153.01007 615569 "Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
28296 154.06213 182754
28297 155.00702 231841
28298 180.03221 823758
28299 182.02916 253428
28300 209.07257 141305 "Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True"
28301 222.04279 12252442 "Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
28302 223.04598 1545564
28303 224.03973 3883051
28304 225.04289 435409
28305
28306 NAME: Cyproconazole_isomer2
28307 SCANNUMBER: -1
28308 RETENTIONTIME: -1
28309 RETENTIONINDEX: 2239.8
28310 PRECURSORMZ: 281.051
28311 PRECURSORTYPE: [M]+
28312 IONMODE: Positive
28313 SPECTRUMTYPE: Centroid
28314 FORMULA: C15H18ClN3O
28315 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
28316 INCHI:
28317 SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
28318 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28319 COLLISIONENERGY: 70eV
28320 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28321 INSTRUMENTTYPE: GC-EI-Orbitrap
28322 IONIZATION: EI+
28323 LICENSE: CC BY-NC
28324 COMMENT:
28325 Num Peaks: 36
28326 69.06982 533773 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True"
28327 70.03994 699037 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
28328 75.0229 467380 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
28329 77.03851 399180 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
28330 82.03992 5777418 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
28331 83.04773 1663526
28332 89.03851 1198743 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
28333 90.04636 262107 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
28334 91.05418 374843 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
28335 98.9995 302760 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
28336 110.03477 260018 "Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
28337 110.99952 893010 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
28338 112.00734 225022
28339 112.99651 334409
28340 115.05415 464896 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28341 125.01515 6276448 "Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
28342 126.01849 502549
28343 127.01217 2107954
28344 128.06189 508023 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
28345 129.06972 367757 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28346 138.10249 505556 "Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True"
28347 138.9944 11083820 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
28348 139.00558 1392188 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
28349 139.99771 861513
28350 140.99138 3685021
28351 141.99484 277154
28352 153.01004 1102648 "Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True"
28353 154.01787 234327 "Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False"
28354 154.07761 266734 "Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False"
28355 155.00702 385407
28356 180.03215 1020042
28357 182.02918 301659
28358 222.04272 22496814 "Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True"
28359 223.04594 2719298
28360 224.03964 7385835
28361 225.04286 856076
28362
28363 NAME: Diclobutrazol
28364 SCANNUMBER: -1
28365 RETENTIONTIME: -1
28366 RETENTIONINDEX: 2205.2
28367 PRECURSORMZ: 326.96561
28368 PRECURSORTYPE: [M]+
28369 IONMODE: Positive
28370 SPECTRUMTYPE: Centroid
28371 FORMULA: C15H19Cl2N3O
28372 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
28373 INCHI:
28374 SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
28375 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28376 COLLISIONENERGY: 70eV
28377 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28378 INSTRUMENTTYPE: GC-EI-Orbitrap
28379 IONIZATION: EI+
28380 LICENSE: CC BY-NC
28381 COMMENT:
28382 Num Peaks: 64
28383 70.07764 737601 "Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
28384 82.03991 5868483 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
28385 89.03848 1399632 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
28386 99.02286 484080 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
28387 102.04631 2278110 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
28388 103.05409 660988 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
28389 112.05039 2057378 "Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
28390 115.05411 632186 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28391 117.05714 859039 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
28392 117.06971 884883 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
28393 123.00587 2483558
28394 124.00731 454429
28395 125.01508 2013572 "Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
28396 127.01215 445914
28397 129.06966 579856 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28398 131.0853 503051 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
28399 136.00726 692604
28400 137.01512 2347722 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
28401 138.02919 803342
28402 139.03717 800081
28403 141.01642 390501
28404 141.06963 710013 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
28405 149.02112 897198
28406 151.05408 779751 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
28407 152.02602 1280283 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
28408 152.06189 768012 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
28409 158.97612 23703054 "Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
28410 159.97949 1618777
28411 160.97316 15046208
28412 161.97653 1192506
28413 162.97017 2516652
28414 165.01012 865587 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
28415 165.06978 421260 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
28416 166.01785 2756085 "Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N"
28417 167.02556 601001 "Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO"
28418 168.01489 964522
28419 171.9839 3775804
28420 172.99181 1695070 "Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
28421 173.98103 2333441
28422 174.98883 1140128
28423 179.0602 491500 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
28424 181.04446 575413 "Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO"
28425 184.97314 521446
28426 200.98666 5612651 "Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
28427 201.99005 595412
28428 202.98369 3708155
28429 204.03226 2173977 "Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
28430 204.98065 825189
28431 206.02946 494139
28432 221.0741 1022505
28433 225.06853 432570
28434 241.01627 478951 "Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False"
28435 245.05893 460384
28436 252.00844 492845 "Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True"
28437 252.07355 1090086
28438 270.01923 35300852 "Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True"
28439 271.02261 4204284
28440 272.0162 23083576
28441 273.01965 2514692
28442 274.01318 3837564
28443 275.01691 398447 "Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2"
28444 292.12088 1457996 "Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True"
28445 294.11774 476673
28446 314.09155 433641
28447
28448 NAME: Difenoconazole_isomer1
28449 SCANNUMBER: -1
28450 RETENTIONTIME: -1
28451 RETENTIONINDEX: 3010.3
28452 PRECURSORMZ: 403.98187
28453 PRECURSORTYPE: [M]+
28454 IONMODE: Positive
28455 SPECTRUMTYPE: Centroid
28456 FORMULA: C19H17Cl2N3O3
28457 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
28458 INCHI:
28459 SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
28460 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28461 COLLISIONENERGY: 70eV
28462 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28463 INSTRUMENTTYPE: GC-EI-Orbitrap
28464 IONIZATION: EI+
28465 LICENSE: CC BY-NC
28466 COMMENT:
28467 Num Peaks: 47
28468 71.08548 197641 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
28469 75.02289 268173 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
28470 79.05419 153378 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
28471 81.06985 653397 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
28472 95.08546 260880 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
28473 96.09327 168882 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
28474 99.04402 202158 "Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True"
28475 109.10114 190400 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
28476 109.99178 177915
28477 111.11674 179915 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
28478 122.10889 185257
28479 126.06738 158866
28480 126.99447 153076 "Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
28481 127.05405 151275 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
28482 132.49046 293576
28483 133.48894 258561
28484 137.13238 268486 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
28485 137.98662 377682 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
28486 139.05406 936949 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
28487 139.98364 142714 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
28488 149.02327 196542 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
28489 154.98926 214268 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
28490 163.14798 267595
28491 173.01526 506750 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
28492 174.02303 133675 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
28493 175.01227 204689 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
28494 202.01784 1473218
28495 203.02107 157505
28496 204.01498 540089 "Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3"
28497 208.99178 296185 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
28498 230.01279 331816 "Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO"
28499 236.98691 158397 "Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True"
28500 238.98357 175612
28501 250.96767 233691 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
28502 252.99945 201056 "Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2"
28503 264.98157 13347573 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
28504 265.98489 1892151
28505 266.97858 8291462 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
28506 267.98184 1116967
28507 268.97562 1233681
28508 269.97861 213603 "Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO"
28509 323.02344 10017450 "Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
28510 324.02676 1787972
28511 325.02042 6446035
28512 326.02368 1062762
28513 327.01727 1082796
28514 328.02036 150185 "Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3"
28515
28516 NAME: Difenoconazole_isomer2
28517 SCANNUMBER: -1
28518 RETENTIONTIME: -1
28519 RETENTIONINDEX: 3016.2
28520 PRECURSORMZ: 404.43594
28521 PRECURSORTYPE: [M]+
28522 IONMODE: Positive
28523 SPECTRUMTYPE: Centroid
28524 FORMULA: C19H17Cl2N3O3
28525 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
28526 INCHI:
28527 SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
28528 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28529 COLLISIONENERGY: 70eV
28530 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28531 INSTRUMENTTYPE: GC-EI-Orbitrap
28532 IONIZATION: EI+
28533 LICENSE: CC BY-NC
28534 COMMENT:
28535 Num Peaks: 61
28536 67.05418 429113 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
28537 69.06982 253714 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
28538 71.08548 293080 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
28539 75.0229 336130 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
28540 77.03851 170133 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
28541 81.06985 313061 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
28542 82.07766 198959 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
28543 83.08545 784160 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
28544 84.09332 159732 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
28545 95.08547 257854 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
28546 97.10113 313046 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
28547 98.10446 155415
28548 100.05176 453669 "Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
28549 105.06984 247150 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
28550 109.10114 440336 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
28551 110.10896 184626
28552 110.99945 207028 "Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
28553 111.11674 234158 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
28554 115.05413 161518 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28555 117.06978 184886 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
28556 123.1167 308630 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
28557 125.13238 230620 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
28558 125.9865 194898 "Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False"
28559 126.9944 222723 "Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
28560 132.49046 424676
28561 133.06471 158838 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
28562 133.48903 317532
28563 135.11668 224157 "Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
28564 137.98659 503385 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
28565 138.04631 158395
28566 139.05409 672179 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
28567 139.98352 159535 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3"
28568 140.05746 184393
28569 149.02325 294872 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
28570 149.13242 239059 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
28571 154.98929 320116 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2"
28572 163.14798 153951
28573 167.04906 248840 "Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O"
28574 173.01524 678529 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl"
28575 174.02304 203011 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O"
28576 175.01213 279026 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3"
28577 202.01781 1903494
28578 203.02107 324852
28579 208.99185 449552 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2"
28580 210.98926 237008 "Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3"
28581 229.00505 196726 "Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2"
28582 238.98372 209426
28583 263.27383 180460
28584 264.98157 14925988 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
28585 265.98489 2453242
28586 266.97858 11015377 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2"
28587 267.9819 1375015
28588 268.97552 1448992
28589 323.02347 12710525 "Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True"
28590 324.02686 869177
28591 325.02045 7958960
28592 326.02374 1368304
28593 327.01743 1178538
28594 328.02063 260580 "Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3"
28595 362.19012 416881
28596 377.21396 265830
28597
28598 NAME: Diniconazole
28599 SCANNUMBER: -1
28600 RETENTIONTIME: -1
28601 RETENTIONINDEX: 2263.7
28602 PRECURSORMZ: 310.05087
28603 PRECURSORTYPE: [M]+
28604 IONMODE: Positive
28605 SPECTRUMTYPE: Centroid
28606 FORMULA: C15H17Cl2N3O
28607 INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N
28608 INCHI:
28609 SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
28610 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28611 COLLISIONENERGY: 70eV
28612 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28613 INSTRUMENTTYPE: GC-EI-Orbitrap
28614 IONIZATION: EI+
28615 LICENSE: CC BY-NC
28616 COMMENT:
28617 Num Peaks: 58
28618 70.03996 3982118 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
28619 89.03852 476234 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
28620 99.02289 2000653 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
28621 102.04639 774161 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
28622 114.0338 1358677 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
28623 122.99951 2390258 "Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
28624 124.99659 864704
28625 134.99936 709696 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl"
28626 136.00738 3590564
28627 137.0152 1140651 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
28628 138.00439 1182193
28629 149.01515 951587 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
28630 150.01047 1478828 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
28631 151.01822 1215472 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
28632 152.00748 766062
28633 156.96059 623559 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2"
28634 158.97623 2182219 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
28635 160.97325 1279924
28636 163.00565 1076803 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
28637 164.00227 561484 "Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N"
28638 165.01015 5051280 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
28639 166.01353 620786
28640 167.00719 1503520
28641 169.96835 476414
28642 170.97617 986169 "Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True"
28643 171.96533 487358
28644 172.95557 1952353 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
28645 174.95259 881035
28646 177.02127 732780 "Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2"
28647 178.02908 481596 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
28648 183.9715 603510 "Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True"
28649 184.97925 908830 "Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False"
28650 185.96841 641076
28651 186.97624 597223
28652 190.96606 667617 "Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl"
28653 192.96309 539382 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
28654 198.97116 853366 "Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True"
28655 199.97894 509625 "Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False"
28656 200.96818 499491
28657 204.03232 1099582 "Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True"
28658 205.01631 770577 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
28659 206.02936 593908
28660 232.02719 19663578 "Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True"
28661 233.03043 3032744
28662 234.04277 13555018 "Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True"
28663 235.04599 1824021
28664 236.03981 2252194
28665 240.00882 541682 "Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
28666 245.01311 949476
28667 247.01001 603581 "Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2"
28668 249.99327 869850 "Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True"
28669 251.99026 563420
28670 268.00375 43831404 "Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True"
28671 269.00665 4495488
28672 270.00067 28313678
28673 271.00354 2930794
28674 271.99771 4496434
28675 273.00049 480329 "Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2"
28676
28677 NAME: Epoxiconazole
28678 SCANNUMBER: -1
28679 RETENTIONTIME: -1
28680 RETENTIONINDEX: 2463.9
28681 PRECURSORMZ: 328.06427
28682 PRECURSORTYPE: [M]+
28683 IONMODE: Positive
28684 SPECTRUMTYPE: Centroid
28685 FORMULA: C17H13ClFN3O
28686 INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N
28687 INCHI:
28688 SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
28689 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28690 COLLISIONENERGY: 70eV
28691 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28692 INSTRUMENTTYPE: GC-EI-Orbitrap
28693 IONIZATION: EI+
28694 LICENSE: CC BY-NC
28695 COMMENT:
28696 Num Peaks: 86
28697 74.01504 462062 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
28698 75.02291 2849802 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
28699 76.03066 404908 "Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
28700 77.03851 624572 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
28701 83.02911 501550 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F"
28702 89.03853 4501438 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
28703 90.04191 471773
28704 91.0542 541767 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
28705 94.02128 462513
28706 95.02911 1894526 "Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
28707 95.08549 1811740 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
28708 100.0307 430696 "Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3"
28709 101.03854 1687184 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
28710 102.04633 668122 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
28711 103.05416 420345 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
28712 107.02911 3023653 "Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True"
28713 108.0369 2655800
28714 109.04479 1232514 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
28715 109.10114 1241904 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
28716 110.99944 732010 "Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
28717 113.03941 621583 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
28718 115.05418 464553 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28719 117.06978 420786 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
28720 120.03693 3441954
28721 121.04473 3458544 "Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
28722 122.03996 680452 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
28723 123.02397 5684615 "Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
28724 124.02737 558405
28725 125.01519 5226017 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
28726 126.01853 499428
28727 127.01222 1779604
28728 129.0446 2932592 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
28729 130.03989 1519540 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
28730 133.04468 733398 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
28731 134.03995 1764096 "Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True"
28732 135.04776 1961717
28733 138.01042 19179494 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
28734 138.9944 4392767 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
28735 139.01378 2819557
28736 140.0074 6125472
28737 140.99139 1517973 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
28738 151.01819 394815 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O"
28739 152.02608 2383823 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
28740 153.06969 429741
28741 154.0231 739357
28742 157.0634 11375643 "Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O"
28743 158.06671 1140171
28744 161.05089 847510 "Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True"
28745 162.05864 827254
28746 163.05409 790069 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
28747 165.02138 19324032 "Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2"
28748 165.06979 666433 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
28749 166.02469 1706558
28750 167.0184 5959450
28751 168.02177 673389
28752 170.07112 803168 "Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True"
28753 177.06975 426960 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
28754 178.02916 854687 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO"
28755 179.03696 475212 "Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2"
28756 179.08539 1118200 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
28757 180.09322 717396 "Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3"
28758 181.0446 681052 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F"
28759 182.0526 742918 "Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O"
28760 183.06044 6543272 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
28761 184.06819 2243390 "Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O"
28762 188.06178 1700617 "Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True"
28763 192.03215 38802036 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
28764 193.03557 4057074
28765 194.02925 13329931
28766 194.05229 503332 "Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O"
28767 195.03253 1521193
28768 196.06818 1265248 "Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O"
28769 197.07594 760052 "Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F"
28770 206.04793 5105568 "Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3"
28771 207.05124 1003574
28772 208.04492 1958589
28773 209.0116 466550 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
28774 209.07599 1014596 "Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F"
28775 212.0631 835311 "Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False"
28776 215.06204 2906009 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
28777 216.06543 415564
28778 217.0592 1215493
28779 225.07085 432914 "Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True"
28780 278.1087 1359974 "Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True"
28781 294.10342 880516 "Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True"
28782 299.11844 402059
28783
28784 NAME: Etoxazole
28785 SCANNUMBER: -1
28786 RETENTIONTIME: -1
28787 RETENTIONINDEX: 2491.5
28788 PRECURSORMZ: 359.16888
28789 PRECURSORTYPE: [M]+
28790 IONMODE: Positive
28791 SPECTRUMTYPE: Centroid
28792 FORMULA: C21H23F2NO2
28793 INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N
28794 INCHI:
28795 SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F
28796 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28797 COLLISIONENERGY: 70eV
28798 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28799 INSTRUMENTTYPE: GC-EI-Orbitrap
28800 IONIZATION: EI+
28801 LICENSE: CC BY-NC
28802 COMMENT:
28803 Num Peaks: 144
28804 71.08549 823223 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
28805 77.03852 2324244 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
28806 78.04638 909003 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
28807 79.05419 1290911 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
28808 81.06986 409462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
28809 85.10114 914696 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
28810 89.03853 726742 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
28811 90.04639 392690 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
28812 91.05421 7342728 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
28813 92.05757 513805
28814 102.04637 606354 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
28815 103.05418 2338625 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
28816 104.53146 436086
28817 105.06987 3286140 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
28818 107.0491 3362158 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
28819 113.01954 513790 "Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True"
28820 115.05418 6383040 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
28821 116.06199 2214493 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
28822 117.06979 2983212 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
28823 118.07756 468875
28824 118.52889 783138
28825 119.0491 1021400 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
28826 119.08548 2815089 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
28827 120.05693 394343 "Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
28828 120.08069 747806 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
28829 121.06474 1621575 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
28830 127.03529 2595807 "Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True"
28831 128.06194 2555466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
28832 129.06976 4106092 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28833 129.53758 483520
28834 130.07756 592179
28835 131.04909 4807371 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True"
28836 132.05243 1144492
28837 133.06471 5243308 "Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True"
28838 134.06805 1059376
28839 135.04393 3032000 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
28840 135.08028 1172674 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True"
28841 139.02269 1961805
28842 140.03053 2830038 "Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True"
28843 141.01451 38349328 "Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True"
28844 141.0257 3822274
28845 142.01794 2315576
28846 143.08539 507125 "Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True"
28847 144.08072 895334 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
28848 145.0647 2279366 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True"
28849 146.07257 957588 "Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False"
28850 147.08034 5411630 "Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
28851 148.07555 5745672 "Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True"
28852 154.04614 1730833 "Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True"
28853 155.06035 489124
28854 158.04111 1008792 "Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
28855 158.07259 392936
28856 159.08038 3945741 "Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True"
28857 160.07568 1445220 "Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True"
28858 161.09601 15008277 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True"
28859 162.09934 1913265
28860 163.07521 1779625 "Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True"
28861 163.11159 547580 "Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True"
28862 172.08812 1062395
28863 173.09608 390456 "Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True"
28864 174.0912 595282 "Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True"
28865 175.11172 6275826 "Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True"
28866 176.10695 20087684 "Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True"
28867 177.11023 3078618
28868 177.1273 598413 "Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True"
28869 182.04103 1093603 "Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True"
28870 186.12769 813270 "Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N"
28871 187.11165 32161936 "Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True"
28872 188.11498 4747093
28873 189.12712 937021 "Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True"
28874 191.10655 407575 "Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
28875 191.14281 763180 "Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True"
28876 201.1273 3231293 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O"
28877 202.13513 8040157
28878 203.10651 2926657 "Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True"
28879 203.13861 1706550
28880 204.13828 24373282 "Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True"
28881 205.14154 5864302
28882 206.12569 483633
28883 216.0619 1911850 "Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N"
28884 217.0703 482743 "Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2"
28885 218.15388 2470801 "Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True"
28886 220.14571 849064
28887 229.06972 1344586 "Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2"
28888 230.07811 583436 "Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N"
28889 232.13309 661919 "Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True"
28890 242.07741 1199680 "Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N"
28891 243.0863 598112 "Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2"
28892 244.05678 5450486 "Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO"
28893 245.06486 5897701 "Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2"
28894 246.06746 749036
28895 254.09734 1159658 "Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO"
28896 256.09302 1088570 "Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N"
28897 257.10126 1560695 "Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2"
28898 258.0726 2377826 "Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True"
28899 259.07532 431529
28900 268.11307 437162 "Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO"
28901 270.07233 13535019 "Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True"
28902 271.07489 2128471
28903 272.12436 1392408 "Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N"
28904 273.09582 3277308 "Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False"
28905 274.0672 5599291 "Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True"
28906 275.07034 786627
28907 284.08801 3420436 "Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True"
28908 284.10785 396583 "Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True"
28909 285.09604 7304372 "Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False"
28910 286.10342 2594446
28911 287.12421 739229 "Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O"
28912 288.08295 749720 "Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True"
28913 294.16528 2697498 "Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN"
28914 295.16864 470029
28915 296.14456 3233900 "Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True"
28916 297.1477 477878
28917 298.1037 696441 "Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True"
28918 298.14029 1491603 "Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True"
28919 299.12412 775531 "Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True"
28920 300.11939 28029058 "Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True"
28921 301.12268 4898649
28922 302.09857 14561452 "Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True"
28923 303.10156 1956321
28924 306.12863 456581 "Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO"
28925 310.16006 413002 "Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True"
28926 311.16785 4202622
28927 312.15625 481173 "Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N"
28928 312.17587 5277008 "Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True"
28929 313.17908 1541592
28930 314.13486 4603364 "Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True"
28931 315.13745 1284063
28932 316.15103 529336 "Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True"
28933 321.15234 462266
28934 322.16049 477463 "Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True"
28935 324.13919 706121 "Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True"
28936 330.12982 23645208 "Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True"
28937 331.13318 6445398
28938 332.1362 767018
28939 339.16287 4693150
28940 340.17084 5552209 "Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True"
28941 341.17407 1090521
28942 342.12979 1221142 "Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2"
28943 344.14554 6455454 "Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True"
28944 345.14893 1487209
28945 358.16104 1122816 "Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2"
28946 359.16888 8156903 "Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False"
28947 360.17233 1786570
28948
28949 NAME: Fenarimol
28950 SCANNUMBER: -1
28951 RETENTIONTIME: -1
28952 RETENTIONINDEX: 2638.9
28953 PRECURSORMZ: 330.03189
28954 PRECURSORTYPE: [M]+
28955 IONMODE: Positive
28956 SPECTRUMTYPE: Centroid
28957 FORMULA: C17H12Cl2N2O
28958 INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N
28959 INCHI:
28960 SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl
28961 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
28962 COLLISIONENERGY: 70eV
28963 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
28964 INSTRUMENTTYPE: GC-EI-Orbitrap
28965 IONIZATION: EI+
28966 LICENSE: CC BY-NC
28967 COMMENT:
28968 Num Peaks: 82
28969 71.08549 670201 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
28970 74.01504 595705 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
28971 75.02291 2925243 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
28972 76.03072 1037844 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
28973 77.03851 1107208 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
28974 79.02904 4816816 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
28975 80.03684 1462167
28976 85.10114 869828 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
28977 87.0229 834179 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
28978 88.0307 1284801 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
28979 93.03348 775182 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
28980 93.06986 820052 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
28981 93.52684 1717461
28982 94.53465 615485
28983 97.10116 667022 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
28984 102.04637 776070 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
28985 107.02391 22439006 "Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
28986 108.02724 2163833
28987 110.99952 3475377 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
28988 112.00736 4267396
28989 112.99651 2228168
28990 114.00442 1790463
28991 128.04933 815041 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
28992 128.06189 870423 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
28993 129.04456 1195002 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
28994 129.06973 1210518 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
28995 137.01562 625914 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
28996 138.99442 53122348 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
28997 139.00557 4566163 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
28998 139.99773 4070888
28999 140.99139 17512968
29000 141.9948 1202613
29001 148.00726 582654
29002 150.04634 1234035
29003 151.05408 1178591 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
29004 152.06195 3887622
29005 153.06525 646410
29006 163.05403 1208434 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
29007 164.0618 875885
29008 174.01038 595067 "Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True"
29009 176.06201 1447263 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
29010 178.07756 557706 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
29011 183.05521 2459753 "Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True"
29012 186.04642 651930
29013 187.05409 2928918 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
29014 188.06192 1831976
29015 189.06975 3665449 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
29016 190.02902 1574258 "Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False"
29017 190.07307 601008
29018 191.0369 7709706 "Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
29019 192.04022 1142713
29020 193.03403 2492507
29021 199.03084 687335 "Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
29022 212.04919 545306 "Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N"
29023 214.06502 1904794 "Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N"
29024 215.0256 937784 "Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True"
29025 217.01633 776094 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
29026 219.03189 21464542 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
29027 220.03516 2756768
29028 221.0289 6879330 "Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O"
29029 222.03212 972017
29030 223.03075 2085457 "Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True"
29031 225.02766 769996 "Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2"
29032 242.08371 878355
29033 243.09196 935972 "Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True"
29034 250.04166 845536 "Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True"
29035 251.00234 22635662 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
29036 252.00565 3326096
29037 252.99931 14305152
29038 254.00264 1975343
29039 254.99631 2496820
29040 277.0527 1290393 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True"
29041 278.06149 589169
29042 279.0687 973641 "Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True"
29043 295.06323 7863919 "Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True"
29044 296.06662 1564646
29045 297.06018 2637744
29046 313.02911 826499 "Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True"
29047 330.03189 4892489 "Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False"
29048 331.0351 1080556
29049 332.02896 3088452
29050 333.03244 592646
29051
29052 NAME: Fluquinconazole
29053 SCANNUMBER: -1
29054 RETENTIONTIME: -1
29055 RETENTIONINDEX: 2744.9
29056 PRECURSORMZ: 347.8204
29057 PRECURSORTYPE: [M]+
29058 IONMODE: Positive
29059 SPECTRUMTYPE: Centroid
29060 FORMULA: C16H8Cl2FN5O
29061 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
29062 INCHI:
29063 SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
29064 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29065 COLLISIONENERGY: 70eV
29066 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29067 INSTRUMENTTYPE: GC-EI-Orbitrap
29068 IONIZATION: EI+
29069 LICENSE: CC BY-NC
29070 COMMENT:
29071 Num Peaks: 36
29072 81.01358 1289057 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
29073 94.02142 1609255
29074 100.0182 1968195 "Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N"
29075 108.02444 12140298 "Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True"
29076 108.98404 3040830 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
29077 123.99493 4653508 "Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
29078 125.99193 1613372
29079 132.96063 1704872 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
29080 134.02748 2541698
29081 134.95766 1435434
29082 153.49156 1304755
29083 162.02245 1596435 "Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False"
29084 163.03024 2315931 "Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True"
29085 170.01967 1593242 "Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN"
29086 170.96376 1786652 "Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False"
29087 172.96089 1719086
29088 244.02005 3025268 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
29089 258.02319 1872765
29090 263.0491 1302540 "Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4"
29091 272.01474 8430260 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
29092 274.01181 2714389 "Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O"
29093 278.06003 2173287
29094 286.01794 9264219 "Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True"
29095 288.01489 2915285 "Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O"
29096 298.01807 18740878 "Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True"
29097 299.02152 2915475
29098 300.01508 6215115
29099 306.9837 2154262 "Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
29100 308.98074 1457014 "Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O"
29101 313.02875 16573859 "Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
29102 314.03241 2695700
29103 315.02573 5301050 "Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4"
29104 340.03989 124717632 "Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True"
29105 341.04352 20615764
29106 342.03674 39894556
29107 343.04047 6504804
29108
29109 NAME: Flusilazole
29110 SCANNUMBER: -1
29111 RETENTIONTIME: -1
29112 RETENTIONINDEX: 2204.8
29113 PRECURSORMZ: 315.10016
29114 PRECURSORTYPE: [M]+
29115 IONMODE: Positive
29116 SPECTRUMTYPE: Centroid
29117 FORMULA: C16H15F2N3Si
29118 INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N
29119 INCHI:
29120 SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
29121 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29122 COLLISIONENERGY: 70eV
29123 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29124 INSTRUMENTTYPE: GC-EI-Orbitrap
29125 IONIZATION: EI+
29126 LICENSE: CC BY-NC
29127 COMMENT:
29128 Num Peaks: 45
29129 77.03853 1158263 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
29130 89.03851 1002387 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
29131 90.04638 1401026 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
29132 91.05421 2696071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
29133 109.04477 1402735 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
29134 123.00593 3160621 "Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi"
29135 128.02734 4238068 "Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3"
29136 137.0152 1247905 "Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2"
29137 139.03723 2350812 "Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True"
29138 150.04636 3303032 "Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3"
29139 151.05409 5032029 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
29140 152.06194 7226126 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
29141 153.06526 1725950
29142 155.03217 9296184 "Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si"
29143 156.03548 1105660
29144 162.97023 1153571
29145 163.05412 1246724 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
29146 164.06184 1611630 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
29147 165.06984 8603766 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
29148 166.01794 1684393
29149 166.07315 1905300
29150 170.05244 1542567 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
29151 173.98109 2400518 "Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi"
29152 179.06032 1275898 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
29153 183.06041 3027305 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F"
29154 200.98676 5601740
29155 204.03232 2087135
29156 206.05437 28165986 "Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True"
29157 207.05768 3096774
29158 208.05113 1056410
29159 213.05292 1041774 "Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True"
29160 217.02795 2767585 "Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True"
29161 219.04353 3066975 "Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True"
29162 220.07004 9147304 "Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True"
29163 224.06485 5380861 "Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si"
29164 231.04362 2915397 "Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True"
29165 233.05914 100236896 "Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True"
29166 234.0631 12091318
29167 235.05589 4936842
29168 246.06699 4185578
29169 251.06963 9236836 "Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi"
29170 252.07362 1165000
29171 300.07614 4710592 "Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True"
29172 314.09168 8096411 "Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si"
29173 315.10016 3931112
29174
29175 NAME: Flutriafol
29176 SCANNUMBER: -1
29177 RETENTIONTIME: -1
29178 RETENTIONINDEX: 2126.7
29179 PRECURSORMZ: 296.14093
29180 PRECURSORTYPE: [M]+
29181 IONMODE: Positive
29182 SPECTRUMTYPE: Centroid
29183 FORMULA: C16H13F2N3O
29184 INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N
29185 INCHI:
29186 SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
29187 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29188 COLLISIONENERGY: 70eV
29189 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29190 INSTRUMENTTYPE: GC-EI-Orbitrap
29191 IONIZATION: EI+
29192 LICENSE: CC BY-NC
29193 COMMENT:
29194 Num Peaks: 27
29195 71.08549 940191 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
29196 75.02293 2870467 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
29197 82.03996 8296118 "Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29198 83.04773 9368567
29199 94.02133 618521 "Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False"
29200 95.02912 5892988 "Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
29201 96.03693 864981 "Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False"
29202 109.04479 1862757 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True"
29203 113.03971 976486 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
29204 123.02395 60428452 "Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
29205 124.02734 3755203
29206 138.04747 1497797 "Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False"
29207 164.06172 30301746 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3"
29208 165.06522 3234874
29209 169.04459 875485 "Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F"
29210 170.05254 3336211 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3"
29211 177.04651 721854 "Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True"
29212 178.05429 1774418
29213 179.04359 691676 "Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2"
29214 183.06041 879355 "Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True"
29215 188.04314 844864
29216 198.04746 676295 "Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False"
29217 201.05093 2272442 "Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True"
29218 213.99322 836998
29219 214.05864 693542
29220 219.06151 25785398 "Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True"
29221 220.06482 3504351
29222
29223 NAME: Hexaconazole
29224 SCANNUMBER: -1
29225 RETENTIONTIME: -1
29226 RETENTIONINDEX: 2125.5
29227 PRECURSORMZ: 281.05115
29228 PRECURSORTYPE: [M]+
29229 IONMODE: Positive
29230 SPECTRUMTYPE: Centroid
29231 FORMULA: C14H17Cl2N3O
29232 INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N
29233 INCHI:
29234 SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
29235 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29236 COLLISIONENERGY: 70eV
29237 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29238 INSTRUMENTTYPE: GC-EI-Orbitrap
29239 IONIZATION: EI+
29240 LICENSE: CC BY-NC
29241 COMMENT:
29242 Num Peaks: 78
29243 70.07771 471299 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
29244 71.08552 961984 "Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
29245 75.02294 882875 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
29246 82.03997 20313164 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29247 83.04775 16717919
29248 84.05115 988773
29249 85.06477 386637 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True"
29250 85.10116 1229440 "Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True"
29251 89.03855 1335250 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
29252 95.02914 538451
29253 99.02286 766326 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
29254 102.04638 381530 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
29255 108.98395 1108567 "Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
29256 109.04481 1250968
29257 109.99175 451810
29258 110.99957 1898976 "Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
29259 112.00744 739131
29260 113.03984 477809 "Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5"
29261 114.04648 390690
29262 115.05421 910209 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
29263 124.02737 999879 "Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O"
29264 125.01522 2707896 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
29265 127.01228 773756
29266 131.04913 563812 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
29267 136.00746 958524
29268 138.0475 501251
29269 139.00568 2290502 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
29270 141.00276 668055
29271 142.07767 517245
29272 143.08553 890580 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
29273 144.96062 594453 "Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
29274 146.97621 2553312 "Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
29275 148.97333 1923372
29276 149.01529 522053 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
29277 153.01007 514209 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
29278 158.97629 8857726 "Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
29279 159.97957 612653
29280 160.97331 5680816
29281 161.97658 647788
29282 162.97035 1317060
29283 167.08542 404691 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
29284 170.9762 911401 "Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
29285 172.95563 9107831 "Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
29286 173.95894 621762
29287 174.97119 14626509 "Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True"
29288 175.97452 959477
29289 176.96823 6557888
29290 177.97156 405001
29291 178.05431 1892483
29292 178.96526 809461
29293 179.04352 695831
29294 180.05133 578819
29295 184.9919 599997 "Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
29296 186.98891 1136936
29297 187.97896 661225 "Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False"
29298 188.04312 655342
29299 188.98666 1704852 "Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
29300 189.97614 446378
29301 190.98387 617181
29302 213.02324 1797212 "Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True"
29303 213.9933 37508360
29304 214.99651 4488483
29305 215.02019 1003246
29306 215.9904 23643660
29307 216.99362 2609010
29308 217.98744 3763424
29309 220.06488 694840
29310 231.03383 9815807 "Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True"
29311 232.03711 1120655
29312 233.03084 6273470
29313 234.03398 740520
29314 235.02791 981650
29315 256.00375 5845720 "Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
29316 257.00714 679775
29317 258.00092 3617490
29318 259.00458 388104
29319 259.99802 502557
29320 278.10553 1078804 "Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True"
29321
29322 NAME: Nuarimol
29323 SCANNUMBER: -1
29324 RETENTIONTIME: -1
29325 RETENTIONINDEX: 2440.1
29326 PRECURSORMZ: 314.0614
29327 PRECURSORTYPE: [M]+
29328 IONMODE: Positive
29329 SPECTRUMTYPE: Centroid
29330 FORMULA: C17H12ClFN2O
29331 INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N
29332 INCHI:
29333 SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl
29334 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29335 COLLISIONENERGY: 70eV
29336 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29337 INSTRUMENTTYPE: GC-EI-Orbitrap
29338 IONIZATION: EI+
29339 LICENSE: CC BY-NC
29340 COMMENT:
29341 Num Peaks: 102
29342 74.01505 554866 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False"
29343 75.02291 3019464 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
29344 76.0307 531990 "Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False"
29345 77.03852 487245 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
29346 79.02904 4850430 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True"
29347 80.03685 1450963
29348 85.02601 1144187
29349 85.10114 503153 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
29350 87.0229 425903 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
29351 88.0307 454083 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
29352 93.03346 667561 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O"
29353 93.06987 604295 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
29354 93.52683 769626
29355 94.02132 448066
29356 95.02908 2844297 "Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True"
29357 96.03691 695908
29358 98.03616 488356
29359 103.52988 1024818
29360 104.06198 466403 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
29361 105.06986 485936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
29362 107.02392 23990402 "Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True"
29363 108.02721 1680102
29364 110.9995 1719322 "Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
29365 112.00734 4597122
29366 112.99649 1374069
29367 113.03954 770367 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
29368 114.00442 1719256
29369 120.03691 897357
29370 123.02393 17954754 "Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
29371 124.02734 1236054
29372 129.0446 751876 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
29373 129.06975 862214 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
29374 131.02908 566320 "Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True"
29375 131.0854 372047 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
29376 132.03682 670650
29377 133.04468 478919 "Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
29378 138.99442 36646700 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True"
29379 139.00558 1940782 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
29380 139.99773 2534118
29381 140.99139 11951116 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF"
29382 141.99483 829671
29383 147.04768 463992
29384 148.05551 1105021 "Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
29385 149.02328 395412
29386 150.04628 513922
29387 152.06198 504494
29388 155.0602 441640
29389 158.03999 436911 "Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True"
29390 168.03691 589364
29391 169.04468 642426
29392 170.0525 4201439
29393 171.06033 1280596
29394 174.05873 1099569
29395 175.06656 8646483 "Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
29396 176.06979 1261020
29397 181.04466 872685 "Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True"
29398 182.05254 525673
29399 183.06042 2904613 "Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True"
29400 184.06366 442108
29401 187.05414 1315392 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
29402 191.03694 2205668 "Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True"
29403 193.03407 677239
29404 194.05252 681852
29405 196.06815 1049600
29406 197.05093 395906 "Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2"
29407 199.0553 877211 "Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True"
29408 201.04575 790741 "Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True"
29409 202.05344 553273
29410 203.06136 20662322 "Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True"
29411 204.06476 2676294
29412 205.04477 1554703 "Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True"
29413 206.05263 1443941
29414 207.06041 7018120 "Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True"
29415 208.06345 1818213
29416 209.01149 500756
29417 217.02136 666124 "Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
29418 219.03189 4831986 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True"
29419 220.03522 554730
29420 221.0289 1460259 "Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2"
29421 222.07109 502452 "Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
29422 223.05554 372669 "Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True"
29423 232.0556 1186560 "Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True"
29424 234.07129 1571405 "Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True"
29425 235.03192 35328760 "Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
29426 236.03523 4887810
29427 237.0289 11317503
29428 238.03221 1565107
29429 252.08177 482647 "Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True"
29430 260.07458 531308
29431 261.08228 1931605 "Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True"
29432 262.0899 883211
29433 263.09863 372243 "Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True"
29434 277.07712 493782 "Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True"
29435 278.08536 390067
29436 279.09274 7937537 "Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True"
29437 280.09613 1467844
29438 297.05896 1448550 "Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True"
29439 313.05356 594315 "Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O"
29440 314.0614 9149115 "Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False"
29441 315.06476 1868459
29442 316.05862 3051729
29443 317.06219 622964
29444
29445 NAME: Paclobutrazol
29446 SCANNUMBER: -1
29447 RETENTIONTIME: -1
29448 RETENTIONINDEX: 2084
29449 PRECURSORMZ: 281.05081
29450 PRECURSORTYPE: [M]+
29451 IONMODE: Positive
29452 SPECTRUMTYPE: Centroid
29453 FORMULA: C15H20ClN3O
29454 INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N
29455 INCHI:
29456 SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
29457 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29458 COLLISIONENERGY: 70eV
29459 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29460 INSTRUMENTTYPE: GC-EI-Orbitrap
29461 IONIZATION: EI+
29462 LICENSE: CC BY-NC
29463 COMMENT:
29464 Num Peaks: 52
29465 70.07766 777223 "Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
29466 77.0385 1057042 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
29467 82.03991 4686852 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29468 87.04402 327086
29469 89.03849 3387576 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
29470 90.04635 802208 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
29471 91.05416 757170 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
29472 98.9995 753027 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
29473 101.03849 391656 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
29474 102.04631 728635 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
29475 103.05413 3810140 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
29476 104.06193 465570 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
29477 112.05042 2274769 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
29478 115.05412 584565 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
29479 116.04933 452874 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
29480 117.06974 758120 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
29481 125.01514 26005248 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
29482 126.01848 2336147
29483 127.01213 8615826
29484 128.01546 733340
29485 128.06187 920166 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
29486 131.04903 1215365 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
29487 132.05682 3377329 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
29488 133.06024 327068
29489 133.06461 704236
29490 137.01514 346953 "Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True"
29491 138.02296 5292454
29492 139.03075 1882017 "Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
29493 140.01996 1615077
29494 141.06969 691516 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
29495 149.01515 3578290 "Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
29496 151.01218 1299388
29497 152.02609 527776 "Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True"
29498 153.03384 461322 "Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False"
29499 164.02599 804393 "Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True"
29500 165.01028 321132 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
29501 167.02571 10998176 "Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True"
29502 168.02901 925670
29503 169.0227 3343408
29504 170.02605 487824
29505 179.03694 764076 "Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True"
29506 191.03691 1115233 "Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True"
29507 206.04784 820318 "Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
29508 208.04483 434325
29509 209.01141 357068 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2"
29510 218.04785 4171030 "Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True"
29511 219.05109 489032
29512 220.04486 1272641
29513 236.0583 31913978 "Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True"
29514 237.06157 4053188
29515 238.05525 9724929
29516 239.05855 1252417
29517
29518 NAME: Penconazole
29519 SCANNUMBER: -1
29520 RETENTIONTIME: -1
29521 RETENTIONINDEX: 2037.7
29522 PRECURSORMZ: 281.05112
29523 PRECURSORTYPE: [M]+
29524 IONMODE: Positive
29525 SPECTRUMTYPE: Centroid
29526 FORMULA: C13H15Cl2N3
29527 INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N
29528 INCHI:
29529 SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
29530 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29531 COLLISIONENERGY: 70eV
29532 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29533 INSTRUMENTTYPE: GC-EI-Orbitrap
29534 IONIZATION: EI+
29535 LICENSE: CC BY-NC
29536 COMMENT:
29537 Num Peaks: 48
29538 75.0229 781707 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
29539 82.03993 1512594 "Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29540 89.03851 1770592 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
29541 99.02286 1231502 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
29542 101.03854 641461 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
29543 102.04635 2572725 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
29544 115.05415 2852992 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
29545 116.062 735470 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
29546 122.99947 3844660 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
29547 124.00734 1138949
29548 124.99654 1810725
29549 128.06192 1344626 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
29550 129.06972 1719375 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
29551 136.00735 1287412
29552 137.01517 2984302 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
29553 138.00433 818464
29554 139.01218 1050652
29555 149.0152 991194 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
29556 150.02303 900272
29557 151.03081 1260510 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
29558 157.06343 1391602
29559 158.9762 51249868 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
29560 159.97954 3761743
29561 160.97314 33606048
29562 161.9765 2667514
29563 162.97018 5920022
29564 163.97353 873290
29565 171.98395 2695599
29566 172.99194 621594 "Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True"
29567 173.98108 1713296
29568 179.06215 693176 "Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
29569 184.99191 778049 "Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
29570 185.99968 5883386
29571 186.98888 961392
29572 187.99667 3822187
29573 192.0321 4223768 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
29574 194.02927 1330532
29575 201.0231 724835 "Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True"
29576 204.0322 1753017 "Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
29577 206.0479 2957324 "Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
29578 208.04492 870276
29579 212.98535 4536072
29580 213.99318 954634 "Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3"
29581 214.98238 2770725
29582 248.09474 61993232 "Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True"
29583 249.09804 8792173
29584 250.09166 19806074
29585 251.09502 2773022
29586
29587 NAME: Propiconazole_isomer1
29588 SCANNUMBER: -1
29589 RETENTIONTIME: -1
29590 RETENTIONINDEX: 2404.4
29591 PRECURSORMZ: 331.11655
29592 PRECURSORTYPE: [M]+
29593 IONMODE: Positive
29594 SPECTRUMTYPE: Centroid
29595 FORMULA: C15H17Cl2N3O2
29596 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
29597 INCHI:
29598 SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
29599 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29600 COLLISIONENERGY: 70eV
29601 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29602 INSTRUMENTTYPE: GC-EI-Orbitrap
29603 IONIZATION: EI+
29604 LICENSE: CC BY-NC
29605 COMMENT:
29606 Num Peaks: 83
29607 69.06986 374345 "Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
29608 70.07771 108591 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
29609 71.08551 246864 "Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
29610 72.08886 33454
29611 75.02293 72094 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
29612 81.06989 56877 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
29613 82.07772 188511 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
29614 83.08549 124321 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
29615 84.09336 129143 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
29616 85.10116 435326 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
29617 86.07258 50625 "Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
29618 87.04408 49693 "Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True"
29619 89.03851 27953 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
29620 91.05424 58124 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
29621 93.06988 36372 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
29622 97.0648 78188 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
29623 97.10121 59692 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
29624 99.04407 128573 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
29625 99.11681 115079 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
29626 102.06305 27917
29627 108.98392 146222 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
29628 109.99192 59752
29629 110.98106 83025
29630 111.1168 121702 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
29631 111.98869 34389
29632 112.12456 84335
29633 113.13237 71737 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
29634 114.06748 83247
29635 117.06982 30239 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
29636 118.07772 27283
29637 122.99961 32219 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
29638 125.13245 21243 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17"
29639 127.07531 26058 "Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True"
29640 127.14804 64824
29641 128.04678 175212
29642 129.05452 854890
29643 131.08543 75905 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
29644 136.00728 39586
29645 137.98663 39426 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
29646 138.99454 122317 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
29647 141.06984 24927 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
29648 142.06245 20461
29649 144.9605 44289
29650 146.05731 66395
29651 146.95763 147665
29652 147.06512 363193
29653 149.02318 202908
29654 153.16408 23730
29655 158.97627 81515 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
29656 160.97314 42487
29657 162.97017 24191 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
29658 165.07008 40091 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
29659 172.95558 2041850 "Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
29660 173.95895 55413
29661 174.95261 1562774
29662 175.14818 29927
29663 175.95593 43979
29664 176.94969 189062
29665 177.95302 25521
29666 190.96605 548220 "Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
29667 191.96922 55277
29668 192.96315 405076 "Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2"
29669 194.96008 72286
29670 204.03244 23377 "Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
29671 206.04823 28156 "Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
29672 209.02925 64311
29673 219.13808 27649
29674 223.16927 23549
29675 237.05829 90879 "Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O"
29676 242.18291 41829
29677 257.22656 22433
29678 259.02869 1172930 "Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
29679 259.1904 24726
29680 260.03201 66855
29681 260.19412 33289
29682 261.02573 835554
29683 262.02896 96908
29684 263.02277 150739
29685 272.02679 29535
29686 282.05261 22174 "Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3"
29687 324.98645 25470
29688 327.25314 51232
29689 429.0892 39122
29690
29691 NAME: Propiconazole_isomer2
29692 SCANNUMBER: -1
29693 RETENTIONTIME: -1
29694 RETENTIONINDEX: 2412
29695 PRECURSORMZ: 306.10004
29696 PRECURSORTYPE: [M]+
29697 IONMODE: Positive
29698 SPECTRUMTYPE: Centroid
29699 FORMULA: C15H17Cl2N3O2
29700 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
29701 INCHI:
29702 SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
29703 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29704 COLLISIONENERGY: 70eV
29705 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29706 INSTRUMENTTYPE: GC-EI-Orbitrap
29707 IONIZATION: EI+
29708 LICENSE: CC BY-NC
29709 COMMENT:
29710 Num Peaks: 44
29711 67.05418 552821 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
29712 68.06202 1030209 "Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False"
29713 69.06982 3584596 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
29714 70.07767 296247 "Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False"
29715 74.01501 327151 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
29716 75.02289 423811 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
29717 82.03995 412855 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29718 85.06477 502707 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True"
29719 85.10113 405487 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
29720 86.07256 979517 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False"
29721 99.02284 440748 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
29722 108.98392 1425409 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
29723 109.99174 640839
29724 110.98093 740707
29725 122.99948 723636 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
29726 128.00218 311983 "Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N"
29727 128.06192 703160 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
29728 136.00735 454881
29729 137.98656 670044 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N"
29730 138.99443 974958 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
29731 140.99138 296370
29732 144.96043 738910 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
29733 146.97612 958672 "Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True"
29734 148.97328 421393
29735 158.9762 1238744 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
29736 160.97322 768016
29737 162.97041 313978 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O"
29738 172.95554 27286380 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
29739 173.95885 2084001
29740 174.95248 17524622
29741 175.95583 1373581
29742 176.94952 2821346
29743 190.96594 9788582 "Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
29744 191.96925 742698
29745 192.9631 6309526 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2"
29746 193.96643 443129
29747 194.96013 1008784
29748 206.04793 605781 "Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True"
29749 256.00366 275476 "Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True"
29750 259.02862 16228730 "Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True"
29751 260.03195 2049103
29752 261.0256 10371682
29753 262.02893 1315964
29754 263.02258 1715132
29755
29756 NAME: Tebuconazole
29757 SCANNUMBER: -1
29758 RETENTIONTIME: -1
29759 RETENTIONINDEX: 2434.3
29760 PRECURSORMZ: 294.11774
29761 PRECURSORTYPE: [M]+
29762 IONMODE: Positive
29763 SPECTRUMTYPE: Centroid
29764 FORMULA: C16H22ClN3O
29765 INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N
29766 INCHI:
29767 SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
29768 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29769 COLLISIONENERGY: 70eV
29770 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29771 INSTRUMENTTYPE: GC-EI-Orbitrap
29772 IONIZATION: EI+
29773 LICENSE: CC BY-NC
29774 COMMENT:
29775 Num Peaks: 57
29776 67.05418 607234 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True"
29777 70.03995 5693050 "Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
29778 77.03853 1026488 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
29779 78.04639 322875 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
29780 79.05419 387318 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
29781 81.06986 385668 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
29782 82.03995 5327692 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29783 83.04775 4562284
29784 85.06475 1316042 "Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
29785 85.10114 1544027 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True"
29786 89.03853 3420965 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
29787 90.04639 661825 "Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
29788 91.05419 763119 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
29789 98.99954 1153934 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
29790 99.08038 401386 "Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
29791 102.04636 335839 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
29792 103.05417 2872456 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
29793 113.01512 336836 "Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
29794 115.05418 574010 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
29795 117.06979 326450 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
29796 125.01518 27428650 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
29797 126.0185 2004723
29798 127.01217 9155065
29799 128.0619 1995640 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
29800 129.06973 1886801 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
29801 130.07761 488698
29802 138.023 2164505
29803 139.03079 2351902 "Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
29804 140.02002 945208
29805 141.0278 1233634
29806 145.0647 535432 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
29807 150.10251 1154491 "Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
29808 151.03081 371038 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
29809 153.04646 2277470 "Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
29810 155.06023 1360103
29811 162.02301 1040506
29812 163.03081 5861830 "Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
29813 164.0342 1407540
29814 164.11816 539679 "Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True"
29815 165.02792 3574452
29816 165.04649 1641240 "Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
29817 166.04982 521266
29818 167.04355 853152
29819 168.11307 1260663 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
29820 181.04131 500657 "Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
29821 183.03841 334641
29822 192.03212 704434 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3"
29823 205.07787 755154 "Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True"
29824 207.09346 2399679 "Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True"
29825 208.09683 446162
29826 209.0905 673128
29827 250.074 31522050 "Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True"
29828 251.07732 3957559
29829 252.07097 9784922
29830 253.07431 1224176
29831 274.11029 1039882 "Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True"
29832 276.10751 343220
29833
29834 NAME: Tetraconazole
29835 SCANNUMBER: -1
29836 RETENTIONTIME: -1
29837 RETENTIONINDEX: 2000.4
29838 PRECURSORMZ: 343.69571
29839 PRECURSORTYPE: [M]+
29840 IONMODE: Positive
29841 SPECTRUMTYPE: Centroid
29842 FORMULA: C13H11Cl2F4N3O
29843 INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N
29844 INCHI:
29845 SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
29846 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29847 COLLISIONENERGY: 70eV
29848 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29849 INSTRUMENTTYPE: GC-EI-Orbitrap
29850 IONIZATION: EI+
29851 LICENSE: CC BY-NC
29852 COMMENT:
29853 Num Peaks: 47
29854 82.03997 1732578 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29855 89.03856 1807605 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
29856 99.02293 1455918 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
29857 101.0009 1827911 "Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True"
29858 102.04641 2180031 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
29859 115.05421 1633578 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
29860 122.99954 1947191 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
29861 125.01524 2014918 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
29862 129.06981 870774 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
29863 136.00745 7076328 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3"
29864 137.01523 3412645 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
29865 138.00444 2388037
29866 139.01222 1031605 "Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2"
29867 149.01529 2164217 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
29868 150.02307 1748540 "Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3"
29869 151.01227 1138894 "Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2"
29870 152.00236 1108819 "Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O"
29871 155.00568 841697 "Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF"
29872 158.97627 8414278 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
29873 160.97331 5608647 "Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2"
29874 163.00566 1626878 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2"
29875 169.02145 1030308 "Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF"
29876 170.97626 9482360 "Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True"
29877 171.98404 2159878 "Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False"
29878 172.97339 6383674 "Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2"
29879 173.98117 1413345
29880 174.9704 1361189
29881 183.0791 838764 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
29882 184.99199 2360936 "Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True"
29883 185.97461 1373520 "Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO"
29884 186.98898 1624848 "Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2"
29885 187.97162 910047 "Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO"
29886 190.98244 3624490 "Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F"
29887 191.03702 1100721 "Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2"
29888 192.97968 1866486 "Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3"
29889 204.03232 2570214 "Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True"
29890 206.02934 826459 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
29891 212.98544 991765 "Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4"
29892 218.04804 3796232 "Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
29893 220.045 1117666
29894 254.02451 3515113 "Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True"
29895 256.02154 2055892
29896 267.01935 3046316 "Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True"
29897 336.052 81645312
29898 337.05554 11051118
29899 338.04883 26127950
29900 339.0527 3540245
29901
29902 NAME: Triadimenol_isomer1
29903 SCANNUMBER: -1
29904 RETENTIONTIME: -1
29905 RETENTIONINDEX: 2056.9
29906 PRECURSORMZ: 283.04742
29907 PRECURSORTYPE: [M]+
29908 IONMODE: Positive
29909 SPECTRUMTYPE: Centroid
29910 FORMULA: C14H18ClN3O2
29911 INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
29912 INCHI:
29913 SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
29914 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29915 COLLISIONENERGY: 70eV
29916 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29917 INSTRUMENTTYPE: GC-EI-Orbitrap
29918 IONIZATION: EI+
29919 LICENSE: CC BY-NC
29920 COMMENT:
29921 Num Peaks: 54
29922 70.03994 5573554 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
29923 71.0433 239457
29924 72.98392 430453 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
29925 73.04674 566755
29926 75.0229 754606 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
29927 77.03852 434100 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
29928 79.05418 435733 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
29929 81.06985 422642 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
29930 82.03994 373877 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
29931 83.04771 466221
29932 84.05562 667667
29933 84.09332 323733 "Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
29934 85.0396 1126299 "Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O"
29935 98.99955 2313350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
29936 100.00735 1039654
29937 100.99662 517532
29938 102.0044 357497
29939 110.03487 298080 "Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True"
29940 110.99956 616215 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
29941 112.05045 20693084 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
29942 113.01516 463310 "Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True"
29943 113.05375 1673398
29944 126.99445 827883 "Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True"
29945 128.00223 15175712 "Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
29946 129.00555 1474989
29947 129.9993 4895978
29948 131.00259 356520
29949 131.0854 326271 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
29950 139.0056 627460 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
29951 141.01001 1329526 "Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
29952 143.00713 350436
29953 147.06543 233733
29954 150.10248 1612782 "Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
29955 153.02129 495638 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
29956 154.02895 257340 "Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO"
29957 168.11305 15995738 "Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
29958 169.00496 558143 "Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
29959 169.11034 252224 "Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2"
29960 169.11633 1541469
29961 170.0127 491753 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
29962 171.00198 222963 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
29963 172.00975 247660
29964 180.03223 326948 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
29965 181.0162 489388 "Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
29966 182.02925 230809
29967 183.05718 447645 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
29968 208.02712 1167855 "Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True"
29969 209.01158 335330 "Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True"
29970 210.02412 323230
29971 211.05194 401232 "Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True"
29972 221.08426 268518 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
29973 238.03764 260048 "Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
29974 281.05096 384385
29975 355.06964 475338
29976
29977 NAME: Triadimenol_isomer2
29978 SCANNUMBER: -1
29979 RETENTIONTIME: -1
29980 RETENTIONINDEX: 2070.7
29981 PRECURSORMZ: 293.17468
29982 PRECURSORTYPE: [M]+
29983 IONMODE: Positive
29984 SPECTRUMTYPE: Centroid
29985 FORMULA: C14H18ClN3O2
29986 INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N
29987 INCHI:
29988 SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
29989 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
29990 COLLISIONENERGY: 70eV
29991 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
29992 INSTRUMENTTYPE: GC-EI-Orbitrap
29993 IONIZATION: EI+
29994 LICENSE: CC BY-NC
29995 COMMENT:
29996 Num Peaks: 116
29997 69.06983 31011 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True"
29998 70.07768 297883 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False"
29999 71.04909 17117 "Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True"
30000 73.02839 42882 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
30001 75.02293 51576 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
30002 77.03854 51048 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
30003 78.04639 16245 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
30004 79.05419 18575 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
30005 81.06986 24345 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
30006 82.07766 51031 "Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False"
30007 83.08547 20897 "Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
30008 84.09334 24526 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
30009 85.02836 64170 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
30010 87.04404 22843 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
30011 89.03853 24431 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
30012 91.05418 66193 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
30013 95.04909 58421 "Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
30014 95.08548 62275 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
30015 98.0362 25746
30016 99.04398 139191
30017 99.11676 16823 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
30018 100.00736 64326
30019 100.9966 22257
30020 102.04638 19994 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
30021 104.06197 60791 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
30022 105.06984 23395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
30023 110.10888 24101
30024 111.04414 25138
30025 111.11675 24716 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
30026 112.05044 1143564 "Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True"
30027 113.03841 39769 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
30028 113.05375 118585
30029 113.13238 86642 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
30030 115.05416 20056 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
30031 117.06977 21914 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
30032 119.08546 18047 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
30033 121.0647 29865 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
30034 126.06743 31281 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
30035 127.03885 42921
30036 127.05402 41393 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
30037 128.00224 853459 "Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False"
30038 128.06192 27589 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
30039 129.00557 76517
30040 129.06973 51519 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
30041 129.99931 275135
30042 131.00262 15333
30043 131.08543 57996 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
30044 134.03612 18969 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
30045 137.13235 16665 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
30046 139.00558 52933 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
30047 139.05414 52327 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
30048 139.07526 55566 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
30049 140.08298 11537 "Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O"
30050 141.01004 92435 "Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True"
30051 141.0697 146043 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
30052 143.0071 15221
30053 144.05687 12078 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
30054 145.0647 20655 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
30055 146.07253 14363 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
30056 147.08029 16273 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
30057 149.02324 13808
30058 150.10243 102464 "Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True"
30059 151.02408 17352
30060 151.07524 13638 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True"
30061 153.0213 35499 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
30062 153.06972 41551 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
30063 158.97621 12844 "Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2"
30064 160.08812 17677 "Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN"
30065 161.09598 20554 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
30066 164.06187 12605 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O"
30067 168.11307 970706 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True"
30068 169.00485 69996 "Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True"
30069 169.11639 85442
30070 170.0127 23999 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False"
30071 171.01062 30631
30072 174.06754 28102
30073 174.10364 22297 "Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False"
30074 175.11159 15838 "Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
30075 177.09094 12674 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2"
30076 178.07753 13812 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
30077 181.06441 32982 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
30078 181.08556 17517
30079 181.10098 23295 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
30080 183.05678 17812 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO"
30081 183.08026 15816 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
30082 186.09927 14638
30083 190.09866 12767
30084 191.10644 22936 "Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True"
30085 194.10875 14567 "Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O"
30086 196.98492 13270
30087 199.04239 14929
30088 199.11166 13967 "Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O"
30089 205.1012 14858 "Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2"
30090 205.12233 13435 "Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2"
30091 207.11676 27720 "Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2"
30092 210.01102 18515 "Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN"
30093 210.10346 19668 "Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3"
30094 210.99068 16773
30095 211.0753 23833 "Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False"
30096 225.04276 29936 "Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True"
30097 226.99541 12703
30098 232.12434 19258
30099 238.03749 45679 "Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True"
30100 238.96753 46343 "Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2"
30101 240.94694 13418
30102 242.11723 22833
30103 248.09468 13129 "Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3"
30104 252.98325 61236 "Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2"
30105 254.96223 21968
30106 268.9783 19818
30107 270.96698 18716
30108 299.00693 14375
30109 411.13229 139426
30110 412.13275 46888
30111 413.12875 29185
30112 415.03662 14564
30113
30114 NAME: Metconazole
30115 SCANNUMBER: -1
30116 RETENTIONTIME: -1
30117 RETENTIONINDEX: 2520.1
30118 PRECURSORMZ: 319.14459
30119 PRECURSORTYPE: [M]+
30120 IONMODE: Positive
30121 SPECTRUMTYPE: Centroid
30122 FORMULA: C17H22ClN3O
30123 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
30124 INCHI:
30125 SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
30126 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30127 COLLISIONENERGY: 70eV
30128 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30129 INSTRUMENTTYPE: GC-EI-Orbitrap
30130 IONIZATION: EI+
30131 LICENSE: CC BY-NC
30132 COMMENT:
30133 Num Peaks: 126
30134 69.06984 882078 "Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
30135 70.03996 4149192 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
30136 71.08549 1409850 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
30137 77.03853 611040 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
30138 79.05421 811896 "Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
30139 82.03995 3954402 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
30140 83.04777 3650502
30141 84.09334 401911 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
30142 85.10114 934127 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
30143 86.07256 1959560 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False"
30144 89.03854 2812979 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
30145 90.04641 541792 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
30146 91.05421 1258662 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
30147 93.06988 261231 "Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
30148 95.0855 704267 "Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
30149 97.06477 1205100 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
30150 97.10116 535350 "Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
30151 98.03622 276018
30152 98.10452 221839
30153 98.99955 536152 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
30154 99.11678 351115 "Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True"
30155 100.99662 225875
30156 102.04637 333693 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
30157 103.05418 735903 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
30158 107.08549 2125080 "Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
30159 109.10117 343069 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
30160 110.07109 446339 "Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
30161 110.10895 508792
30162 111.08041 274252 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True"
30163 112.00738 439576
30164 112.12462 212413
30165 113.13237 226486 "Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True"
30166 114.06756 214888
30167 115.05418 3375800 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
30168 116.06198 1397111 "Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
30169 117.0698 2307557 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
30170 118.0776 255978
30171 125.01519 20764222 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
30172 125.09603 4168928 "Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True"
30173 126.01851 1375912
30174 126.0994 346934
30175 127.0122 5637092
30176 127.05401 220404 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
30177 128.06194 1347333 "Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
30178 129.06975 3108183 "Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
30179 130.07764 786665
30180 131.08543 580613 "Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
30181 138.02298 474211
30182 138.06613 4327012 "Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
30183 139.03081 2219602 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
30184 140.02004 487597
30185 141.02783 808132
30186 141.06976 4606048 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
30187 142.07323 697413
30188 143.08546 345028 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
30189 144.0569 300115 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
30190 145.06471 4283698 "Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False"
30191 146.06808 259802
30192 147.08032 649273
30193 149.02328 211331
30194 151.03081 1312828 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
30195 151.14806 339599 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
30196 152.03868 395309
30197 152.06189 745338 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
30198 152.08159 286154 "Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True"
30199 153.04645 1527358 "Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
30200 153.08952 2407912
30201 154.07758 445458 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
30202 155.08543 883600 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
30203 159.08037 1119865 "Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False"
30204 162.02293 278901
30205 163.03082 1638629 "Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
30206 164.03864 576500
30207 165.02791 1540915
30208 165.06976 745901 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
30209 166.07773 325204 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
30210 167.0257 354659
30211 167.06212 711822 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
30212 167.08543 937760 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
30213 168.03358 312350 "Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False"
30214 169.101 235590 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
30215 175.03082 647027 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
30216 176.03865 949730
30217 176.11816 461702 "Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True"
30218 177.0464 966272 "Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
30219 178.03575 462615
30220 178.0777 524449 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
30221 179.02573 2162436 "Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
30222 179.04343 457091
30223 179.0622 247358 "Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
30224 180.03355 1064754 "Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
30225 181.04132 2022312 "Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True"
30226 181.10107 256696 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
30227 182.03044 552995
30228 182.10901 411435 "Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False"
30229 183.03842 474055
30230 189.04643 444184 "Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True"
30231 191.06212 258081 "Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True"
30232 192.03217 718874
30233 193.04144 1062642 "Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
30234 194.04922 1291665 "Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False"
30235 195.03851 686692
30236 196.04628 366825
30237 197.13238 859350 "Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True"
30238 207.05705 720667 "Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True"
30239 209.10902 235960 "Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True"
30240 215.14308 956620 "Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True"
30241 217.07785 1450905 "Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True"
30242 219.09341 1197994 "Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True"
30243 221.07265 521367 "Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True"
30244 232.10127 1670206
30245 233.10442 257786
30246 234.09828 553362
30247 235.08832 1468234 "Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True"
30248 237.08537 698565
30249 239.004 229278 "Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O"
30250 248.0584 1270709 "Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
30251 250.05547 408103
30252 250.11176 2773806 "Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False"
30253 251.11507 310111
30254 252.10869 876147 "Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O"
30255 262.074 885440 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
30256 264.07098 276198
30257 301.13397 791926
30258 303.13095 235751
30259 319.14459 529161 "Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False"
30260
30261 NAME: Triflumizole
30262 SCANNUMBER: -1
30263 RETENTIONTIME: -1
30264 RETENTIONINDEX: 2061.5
30265 PRECURSORMZ: 345.08514
30266 PRECURSORTYPE: [M]+
30267 IONMODE: Positive
30268 SPECTRUMTYPE: Centroid
30269 FORMULA: C15H15ClF3N3O
30270 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
30271 INCHI:
30272 SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
30273 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30274 COLLISIONENERGY: 70eV
30275 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30276 INSTRUMENTTYPE: GC-EI-Orbitrap
30277 IONIZATION: EI+
30278 LICENSE: CC BY-NC
30279 COMMENT:
30280 Num Peaks: 128
30281 68.03688 2151173
30282 69.03346 156091
30283 69.06984 338400 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
30284 71.08549 197308 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
30285 73.06475 843795 "Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True"
30286 74.01502 122948 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
30287 75.02293 135209 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
30288 81.04472 473101 "Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True"
30289 81.06988 397246 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
30290 85.10114 329178 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
30291 88.05185 93187 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O"
30292 91.05422 124680 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
30293 93.01354 116713 "Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F"
30294 93.06988 93003 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
30295 94.04134 112167 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
30296 99.04401 124738 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3"
30297 108.98399 194844 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
30298 114.06752 89051 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O"
30299 119.01023 93398 "Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3"
30300 119.0491 95727 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
30301 119.0855 88159 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
30302 123.04399 126512
30303 124.01815 100989 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N"
30304 125.01969 856111 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
30305 126.06743 88613
30306 132.01807 333423 "Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O"
30307 134.03996 109009 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
30308 138.02751 92903 "Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3"
30309 141.06975 87000 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
30310 143.01028 956554 "Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True"
30311 144.01808 1901401 "Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False"
30312 145.03218 451039 "Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2"
30313 148.0304 147924 "Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3"
30314 150.01053 305728 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
30315 151.02313 100416
30316 152.02628 188154 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN"
30317 152.06203 166826 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3"
30318 154.99319 413995 "Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO"
30319 155.06024 220787 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
30320 156.01802 99217 "Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O"
30321 156.09335 88642 "Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3"
30322 156.99623 510231 "Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2"
30323 158.98073 374419 "Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True"
30324 159.98846 208195 "Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False"
30325 160.97777 139021 "Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO"
30326 163.01825 110984 "Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O"
30327 163.02266 321139 "Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2"
30328 164.0305 724143 "Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N"
30329 165.03845 239687
30330 165.06984 233984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
30331 168.00104 386587 "Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN"
30332 169.00896 113606 "Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO"
30333 170.02115 1478655 "Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N"
30334 171.02901 309026
30335 174.0042 92792 "Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3"
30336 176.01329 143407 "Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO"
30337 178.98692 4811641 "Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True"
30338 179.99028 572582
30339 180.98395 1511588 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
30340 181.98743 257386
30341 182.0713 186634 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O"
30342 183.07979 127636 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
30343 184.03685 1314494 "Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N"
30344 185.04005 178296
30345 185.09601 137566 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
30346 185.99164 2630093 "Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N"
30347 186.995 236738
30348 187.98865 955849 "Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO"
30349 189.02583 168051 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2"
30350 189.07001 160727 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
30351 190.02905 266229 "Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO"
30352 191.00092 171767 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
30353 191.10658 133321 "Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3"
30354 192.03653 155572 "Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3"
30355 196.0134 192366 "Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True"
30356 197.04469 130030 "Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O"
30357 197.99173 409877 "Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N"
30358 198.01126 173190 "Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO"
30359 198.99942 1948872 "Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O"
30360 200.00725 1180537 "Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N"
30361 200.99646 764315 "Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3"
30362 201.01062 98184
30363 202.0043 350911
30364 203.02434 247216 "Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False"
30365 204.04921 95950 "Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3"
30366 204.99011 596954 "Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False"
30367 205.99789 8651088 "Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True"
30368 207.00114 926178
30369 207.99492 3009454 "Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN"
30370 208.07294 148460 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
30371 208.99817 446446
30372 216.00232 240666 "Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO"
30373 217.03963 228926 "Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
30374 218.04794 5145313 "Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True"
30375 219.00574 2043698 "Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False"
30376 220.04492 2221995 "Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3"
30377 221.00269 831192
30378 221.08437 829331 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2"
30379 222.01096 228639 "Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN"
30380 223.04759 137097 "Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2"
30381 224.0555 530126 "Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O"
30382 225.00249 381968 "Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2"
30383 231.06036 134252 "Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O"
30384 232.00717 446568 "Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3"
30385 234.0041 242479 "Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3"
30386 237.05074 136088 "Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False"
30387 240.0385 151488 "Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N"
30388 246.02292 101392 "Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3"
30389 248.04474 760931 "Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N"
30390 250.06033 695362
30391 251.06606 180296
30392 252.01331 736888 "Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True"
30393 252.05743 150569
30394 254.01024 176969
30395 260.04486 140330 "Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N"
30396 266.02899 286687 "Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True"
30397 272.01953 522439 "Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True"
30398 274.01654 167613
30399 278.05539 6647038 "Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
30400 279.05866 826844
30401 280.0524 2102942
30402 284.03946 254906 "Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True"
30403 286.0354 775600 "Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True"
30404 287.04315 2451502 "Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False"
30405 288.04639 535239
30406 289.04013 763960
30407 290.0434 104138
30408 302.03033 89311 "Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True"
30409
30410 NAME: Triticonazole
30411 SCANNUMBER: -1
30412 RETENTIONTIME: -1
30413 RETENTIONINDEX: 2553
30414 PRECURSORMZ: 309.25729
30415 PRECURSORTYPE: [M]+
30416 IONMODE: Positive
30417 SPECTRUMTYPE: Centroid
30418 FORMULA: C17H20ClN3O
30419 INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N
30420 INCHI:
30421 SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C
30422 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30423 COLLISIONENERGY: 70eV
30424 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30425 INSTRUMENTTYPE: GC-EI-Orbitrap
30426 IONIZATION: EI+
30427 LICENSE: CC BY-NC
30428 COMMENT:
30429 Num Peaks: 124
30430 67.05417 236158 "Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
30431 69.0698 126036 "Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
30432 70.07765 338013 "Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
30433 77.0385 309219 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
30434 79.05416 248855 "Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True"
30435 81.06982 453375 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
30436 82.03992 1740565 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
30437 83.08543 2980655 "Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True"
30438 84.09328 142023 "Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
30439 89.03849 679677 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
30440 91.05416 432758 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
30441 93.06983 123483 "Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True"
30442 95.04906 113252 "Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
30443 95.08544 452461 "Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
30444 97.1011 137066 "Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True"
30445 99.04395 115126
30446 102.04629 224259 "Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False"
30447 103.05412 219676 "Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True"
30448 105.06979 113809 "Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True"
30449 107.0854 110550 "Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True"
30450 109.1011 145530 "Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True"
30451 111.11671 164443 "Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True"
30452 113.03838 134653 "Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True"
30453 114.04633 366684
30454 115.0541 4502036 "Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
30455 116.06191 1616278 "Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False"
30456 117.06972 221917 "Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True"
30457 123.08022 121929 "Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True"
30458 123.11663 180171 "Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True"
30459 125.01512 1874840 "Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
30460 126.06734 370137
30461 127.01214 994760
30462 127.05406 310887 "Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True"
30463 128.06187 1560234 "Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
30464 129.06969 1406486 "Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True"
30465 130.07756 235666
30466 136.00728 119512
30467 138.99432 301481 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
30468 139.054 587656 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
30469 140.06183 123905 "Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O"
30470 141.06967 1179629 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
30471 142.07759 757457
30472 143.0854 360927 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
30473 144.05678 110629
30474 149.01515 784498 "Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True"
30475 150.02293 409918
30476 151.03078 1612699 "Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True"
30477 152.02014 229441
30478 152.0619 807988 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O"
30479 153.06967 1144466 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
30480 154.07732 292219 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O"
30481 155.06018 571027 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
30482 156.09328 110377
30483 157.06465 1537214
30484 158.06804 236949
30485 162.02295 126573
30486 163.03075 503560 "Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True"
30487 164.03854 194912
30488 165.02783 272602
30489 165.06975 1503287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
30490 166.07758 937081 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
30491 167.08099 131651
30492 167.08536 2250558 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
30493 168.08876 352672
30494 169.06453 265461 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
30495 170.07237 347761 "Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN"
30496 175.03078 803015 "Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True"
30497 176.03859 184821
30498 177.02777 261483
30499 177.0464 1367494 "Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True"
30500 178.04974 229000
30501 178.0775 440742 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
30502 179.02566 1988403 "Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True"
30503 179.08528 937103 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
30504 180.02881 118476
30505 180.08874 216504
30506 180.09308 911822 "Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False"
30507 181.02268 459606
30508 181.10097 2302111 "Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
30509 182.10887 7336740 "Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False"
30510 183.11223 1169311
30511 184.08804 192261 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
30512 185.0959 249081 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
30513 187.03075 112496 "Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True"
30514 189.04636 338863 "Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
30515 191.00084 495535 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O"
30516 191.02553 420605 "Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True"
30517 191.10631 226863
30518 192.03339 205470 "Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False"
30519 192.98035 119135
30520 193.04973 140443
30521 195.1167 3059716 "Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True"
30522 196.11993 482277
30523 202.05418 589110
30524 203.05753 127307
30525 204.05127 239095
30526 205.04138 895087 "Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True"
30527 205.12234 110788
30528 207.03825 164475
30529 213.12715 641266 "Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True"
30530 215.06197 1469584 "Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True"
30531 216.06534 181036
30532 217.07773 8689338 "Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True"
30533 218.08102 1278002
30534 219.07472 3153675
30535 220.06484 1628396 "Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False"
30536 220.07791 359166
30537 221.08426 524382 "Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True"
30538 222.06189 426198
30539 230.08559 498004
30540 232.08276 151124
30541 233.0725 399473 "Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True"
30542 235.0882 10954529 "Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True"
30543 236.09151 1553952
30544 237.08518 3468018
30545 238.08853 484982
30546 247.08818 115346 "Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False"
30547 248.09615 261124 "Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False"
30548 282.05023 139475
30549 284.09445 319407 "Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True"
30550 299.1182 2477713
30551 300.1214 443311
30552 301.11523 817755 "Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O"
30553 302.11835 110075
30554
30555 NAME: Ipconazole
30556 SCANNUMBER: -1
30557 RETENTIONTIME: -1
30558 RETENTIONINDEX: 2595
30559 PRECURSORMZ: 333.15979
30560 PRECURSORTYPE: [M]+
30561 IONMODE: Positive
30562 SPECTRUMTYPE: Centroid
30563 FORMULA: C18H24ClN3O
30564 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
30565 INCHI:
30566 SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
30567 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30568 COLLISIONENERGY: 70eV
30569 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30570 INSTRUMENTTYPE: GC-EI-Orbitrap
30571 IONIZATION: EI+
30572 LICENSE: CC BY-NC
30573 COMMENT:
30574 Num Peaks: 138
30575 67.05418 586560 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True"
30576 69.06982 634401 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True"
30577 70.03994 3400668 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True"
30578 71.08547 326996 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
30579 77.03851 661226 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
30580 79.05418 929381 "Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True"
30581 81.06985 722679 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
30582 82.03994 4977468 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
30583 83.04774 6095776
30584 84.09331 451709 "Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False"
30585 85.06471 779045 "Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True"
30586 85.10113 1047610 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True"
30587 89.03852 2506335 "Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
30588 90.04637 517892 "Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
30589 91.05419 1267572 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
30590 93.06986 1467767 "Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True"
30591 95.08546 1628373 "Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
30592 96.09327 279496 "Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False"
30593 97.06477 504945 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
30594 97.10115 882880 "Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True"
30595 98.03618 440691
30596 98.07253 404021 "Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True"
30597 98.99951 542819 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
30598 100.99662 280314
30599 102.04636 259443 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
30600 103.05415 653577 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
30601 105.06985 328234 "Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
30602 107.08548 309623 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True"
30603 110.07107 251299 "Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True"
30604 110.10894 266568
30605 111.08038 570607 "Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True"
30606 111.11677 715505 "Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True"
30607 112.00737 207590
30608 113.13235 210904 "Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True"
30609 115.05416 2786656 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
30610 116.06196 1154411 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
30611 117.06978 1400644 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
30612 121.1011 1930825 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
30613 123.11671 253976 "Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True"
30614 125.01517 18560266 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
30615 125.13239 999734 "Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True"
30616 126.01849 1498743
30617 127.01219 5888634
30618 127.05396 229670 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
30619 128.01556 427626
30620 128.0619 1479746 "Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
30621 129.06972 7682746 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True"
30622 130.07318 1112289
30623 131.08542 355540 "Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True"
30624 138.02298 569649
30625 138.06609 2452478 "Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True"
30626 139.03081 2927696 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True"
30627 139.11159 1130454 "Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True"
30628 140.01984 339089
30629 141.02779 636179
30630 141.06972 1969590 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
30631 142.07767 463761
30632 143.08543 214696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
30633 144.0569 264527 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN"
30634 145.06468 2574126
30635 146.07243 294322
30636 147.08031 436884
30637 149.01517 243376 "Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True"
30638 149.09598 254526
30639 151.03082 1185411 "Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True"
30640 152.03864 380711
30641 152.08171 2056397 "Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True"
30642 153.0464 1687281 "Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True"
30643 154.0775 342372
30644 155.08537 713588 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
30645 159.0804 384984
30646 163.03076 1023709 "Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True"
30647 164.03857 1736510
30648 165.04654 1168167 "Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True"
30649 165.06982 1429658 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
30650 166.03569 940576
30651 166.09738 432258 "Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True"
30652 167.04341 313607
30653 167.06212 806068 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True"
30654 167.08543 2096462 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
30655 168.09318 863032 "Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O"
30656 169.10109 645634 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
30657 175.03082 701913 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True"
30658 176.03854 291916
30659 177.02783 213841
30660 177.04648 2086446 "Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True"
30661 178.04973 441307
30662 179.02571 2010972 "Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True"
30663 179.04346 754427
30664 180.03343 768767 "Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False"
30665 180.11305 1433866 "Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True"
30666 181.02275 748239
30667 181.10089 418932 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
30668 182.04927 446289 "Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False"
30669 189.0464 438982 "Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True"
30670 190.13371 1020129 "Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True"
30671 191.06201 492762 "Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True"
30672 192.03201 235351
30673 193.04082 447275 "Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True"
30674 195.05707 857606 "Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True"
30675 197.05414 187827
30676 203.06204 1567899 "Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True"
30677 204.07002 615694
30678 205.05917 694595
30679 206.06726 264417
30680 207.05704 453614 "Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True"
30681 208.07283 241663
30682 208.14427 296716 "Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True"
30683 211.14803 699157 "Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
30684 221.07266 1024262 "Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True"
30685 222.08084 302324 "Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False"
30686 223.06973 476220
30687 223.12462 240324 "Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True"
30688 229.15862 656532 "Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True"
30689 231.09344 683317 "Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True"
30690 233.10908 877548 "Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True"
30691 235.10588 223880
30692 246.11681 737316
30693 248.05836 782792 "Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True"
30694 248.11368 220005
30695 249.1039 3299884 "Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True"
30696 250.05548 259300
30697 250.10683 494138
30698 251.10088 1623564
30699 252.10431 199882
30700 253.11633 191677
30701 262.074 712107 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True"
30702 264.07089 229266
30703 264.12738 1390572 "Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True"
30704 265.13052 243719
30705 266.12424 446048 "Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O"
30706 272.09467 1342335 "Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True"
30707 273.09802 208088
30708 274.09177 398722
30709 315.14929 843286
30710 317.14648 279230 "Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O"
30711 318.13675 472244 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True"
30712 333.15979 441118 "Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False"
30713
30714 NAME: Fuberidazole
30715 SCANNUMBER: -1
30716 RETENTIONTIME: -1
30717 RETENTIONINDEX: 1921.2
30718 PRECURSORMZ: 184.0631
30719 PRECURSORTYPE: [M]+
30720 IONMODE: Positive
30721 SPECTRUMTYPE: Centroid
30722 FORMULA: C11H8N2O
30723 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
30724 INCHI:
30725 SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
30726 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30727 COLLISIONENERGY: 70eV
30728 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30729 INSTRUMENTTYPE: GC-EI-Orbitrap
30730 IONIZATION: EI+
30731 LICENSE: CC BY-NC
30732 COMMENT:
30733 Num Peaks: 18
30734 75.02293 366866 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True"
30735 77.03854 582142 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True"
30736 78.0464 672001 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False"
30737 90.03384 993572 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True"
30738 91.05421 401085 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
30739 92.03124 877233
30740 102.04637 803146 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
30741 103.04161 1202454 "Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False"
30742 104.06198 371228 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
30743 128.04941 1735678 "Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True"
30744 129.04462 4268916 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True"
30745 130.03987 1771538 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O"
30746 155.06026 9084013 "Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True"
30747 156.06798 8949166 "Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False"
30748 157.07146 861910
30749 183.05537 5751322 "Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O"
30750 184.06306 33889968 "Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False"
30751 185.0663 4265171
30752
30753
30754 NAME: Fenpropimorph_isomer1
30755 SCANNUMBER: -1
30756 RETENTIONTIME: -1
30757 RETENTIONINDEX: 1911.8
30758 PRECURSORMZ: 303.25565
30759 PRECURSORTYPE: [M]+
30760 IONMODE: Positive
30761 SPECTRUMTYPE: Centroid
30762 FORMULA: C20H33NO
30763 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
30764 INCHI:
30765 SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
30766 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30767 COLLISIONENERGY: 70eV
30768 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30769 INSTRUMENTTYPE: GC-EI-Orbitrap
30770 IONIZATION: EI+
30771 LICENSE: CC BY-NC
30772 COMMENT:
30773 Num Peaks: 10
30774 86.05997 179818 "Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
30775 91.05418 208328 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
30776 110.09638 444312 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
30777 126.06744 159501
30778 126.09129 184545 "Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True"
30779 128.10686 11155056 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
30780 129.06969 977330 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
30781 131.0854 192796 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
30782 147.08029 188461 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
30783 303.25565 138525 "Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"
30784
30785 NAME: Fenpropimorph_isomer2
30786 SCANNUMBER: -1
30787 RETENTIONTIME: -1
30788 RETENTIONINDEX: 1954.8
30789 PRECURSORMZ: 303.25555
30790 PRECURSORTYPE: [M]+
30791 IONMODE: Positive
30792 SPECTRUMTYPE: Centroid
30793 FORMULA: C20H33NO
30794 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
30795 INCHI:
30796 SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C
30797 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30798 COLLISIONENERGY: 70eV
30799 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30800 INSTRUMENTTYPE: GC-EI-Orbitrap
30801 IONIZATION: EI+
30802 LICENSE: CC BY-NC
30803 COMMENT:
30804 Num Peaks: 14
30805 70.0651 20307440 "Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True"
30806 84.08075 9429270 "Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True"
30807 86.05998 14735932 "Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True"
30808 91.05418 16775366 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
30809 105.06986 5865755 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
30810 110.09638 68981208 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True"
30811 115.05417 11662899 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
30812 117.06978 26159858 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
30813 128.10686 552684096 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True"
30814 129.11005 49092144
30815 131.08536 12380929 "Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
30816 145.10107 15727732 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
30817 173.13243 14628819 "Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True"
30818 303.25555 8990729 "Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False"
30819
30820 NAME: Spirodiclofen
30821 SCANNUMBER: -1
30822 RETENTIONTIME: -1
30823 RETENTIONINDEX: 2708.9
30824 PRECURSORMZ: 355.0697
30825 PRECURSORTYPE: [M]+
30826 IONMODE: Positive
30827 SPECTRUMTYPE: Centroid
30828 FORMULA: C21H24Cl2O4
30829 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
30830 INCHI:
30831 SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
30832 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30833 COLLISIONENERGY: 70eV
30834 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30835 INSTRUMENTTYPE: GC-EI-Orbitrap
30836 IONIZATION: EI+
30837 LICENSE: CC BY-NC
30838 COMMENT:
30839 Num Peaks: 112
30840 67.05418 793767 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
30841 69.06983 1078922 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
30842 70.07768 577399 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
30843 71.08548 56536816 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True"
30844 72.08881 3225862
30845 72.98389 648038 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
30846 73.04674 722811
30847 77.03853 584677 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
30848 79.05418 2076981 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
30849 81.06986 5217548 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
30850 85.10114 623731 "Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True"
30851 86.01503 894576 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
30852 87.0229 3033692 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
30853 96.98394 1989493 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
30854 98.98093 1039683
30855 99.08037 2470348 "Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
30856 106.94493 1625718 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
30857 108.94199 1335406
30858 109.06474 12611894 "Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True"
30859 110.10894 821321
30860 115.05412 586960 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
30861 120.9839 744950 "Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True"
30862 121.99167 2286094
30863 122.99945 4078054 "Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
30864 123.98871 1046432
30865 124.99653 1479155
30866 139.05414 930959 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
30867 149.01517 590093 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
30868 150.02309 618264
30869 151.01216 588830
30870 152.06189 1180781
30871 153.05449 1727292 "Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True"
30872 156.96056 38544056 "Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True"
30873 157.96393 3953012
30874 158.95756 26516482
30875 159.96098 2873824
30876 160.95456 5088790
30877 162.02293 969978
30878 165.00996 637221 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
30879 165.06976 901499 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
30880 172.95544 2434012 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
30881 172.96677 598756 "Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4"
30882 174.95253 1385214
30883 178.07748 593661 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
30884 179.0854 772918 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
30885 181.00473 651363 "Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2"
30886 182.97621 1311860 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2"
30887 184.95549 16351876 "Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True"
30888 185.96332 3179122
30889 186.9525 9855636
30890 187.9604 1871133
30891 188.94949 1605572
30892 193.00499 739290 "Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2"
30893 194.98427 7513598 "Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3"
30894 195.98772 689211
30895 196.98112 2681645 "Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO"
30896 198.9888 630566
30897 203.0622 1237348 "Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl"
30898 205.00513 772854 "Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2"
30899 208.99983 1149129 "Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3"
30900 212.95032 9069948 "Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True"
30901 213.95361 827368
30902 214.94734 5844187 "Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2"
30903 215.0622 717804 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl"
30904 216.94455 1200477
30905 220.99991 2527743 "Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3"
30906 222.99702 1010379 "Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO"
30907 229.95314 5882692
30908 230.96129 2929632 "Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True"
30909 231.05702 3383059 "Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO"
30910 231.95016 4055450
30911 232.95822 1879972 "Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O"
30912 233.07263 2744165 "Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO"
30913 233.9471 620373
30914 240.98149 2823639 "Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True"
30915 241.04132 1149427 "Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO"
30916 242.97868 2126894 "Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2"
30917 243.0683 1057429 "Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4"
30918 249.02307 779724 "Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True"
30919 249.06749 7548206 "Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True"
30920 250.07083 1063661
30921 251.02005 574268 "Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3"
30922 251.06451 2669247 "Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl"
30923 252.00992 659834
30924 255.96852 767131
30925 256.97665 2332021 "Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True"
30926 257.96573 698754
30927 258.04419 1555019
30928 258.97388 1387856 "Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O"
30929 259.05191 44058220 "Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True"
30930 260.05512 7488649
30931 261.04892 13633221
30932 262.05216 2177265
30933 266.02585 824214
30934 267.03388 982686 "Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True"
30935 270.99219 759541 "Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True"
30936 277.06253 24436246 "Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True"
30937 278.0658 4134138
30938 279.05954 7898326 "Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO"
30939 280.06287 1256777
30940 284.03659 771925
30941 294.02063 16094732
30942 295.02481 3910232
30943 296.01785 10630813
30944 297.008 5716267 "Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True"
30945 298.01511 1753246
30946 299.00485 2460292 "Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O"
30947 312.03119 28511522
30948 313.03818 4834795
30949 314.02814 18075084
30950 315.03473 2876409
30951 316.02545 3211035
30952
30953 NAME: Spiromesifen
30954 SCANNUMBER: -1
30955 RETENTIONTIME: -1
30956 RETENTIONINDEX: 2456.3
30957 PRECURSORMZ: 370.2135
30958 PRECURSORTYPE: [M]+
30959 IONMODE: Positive
30960 SPECTRUMTYPE: Centroid
30961 FORMULA: C23H30O4
30962 INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N
30963 INCHI:
30964 SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C
30965 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
30966 COLLISIONENERGY: 70eV
30967 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
30968 INSTRUMENTTYPE: GC-EI-Orbitrap
30969 IONIZATION: EI+
30970 LICENSE: CC BY-NC
30971 COMMENT:
30972 Num Peaks: 90
30973 67.05415 3175431 "Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True"
30974 71.08546 10402680 "Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True"
30975 77.03849 1721251 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
30976 83.08543 2027139 "Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
30977 91.05416 16935472 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
30978 95.04903 6679960 "Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
30979 99.08034 8274780 "Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
30980 103.05415 1578023 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
30981 105.06977 1526270 "Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
30982 115.05413 20123018 "Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True"
30983 116.06194 11668802 "Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
30984 117.06976 4168136 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
30985 119.08542 2745308 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
30986 127.05405 1711000 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
30987 128.06189 11350620 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
30988 129.0697 10933793 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
30989 130.07759 4526740
30990 131.0854 12743778 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
30991 132.09314 3010624 "Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False"
30992 141.06972 5024998 "Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True"
30993 142.07761 3827966
30994 143.08542 2925609 "Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
30995 144.09323 3317437 "Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False"
30996 145.06467 3400779 "Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
30997 152.06189 2354152
30998 153.06967 3298232 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
30999 154.07744 1529168
31000 155.0853 5865959 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
31001 156.0932 2631832
31002 157.10107 4453549 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
31003 158.07253 4507125
31004 159.08028 8640870 "Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True"
31005 160.08809 5180084
31006 161.09592 1506787 "Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True"
31007 165.06975 3997219 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
31008 166.07758 1776239 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
31009 167.0854 3987655 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
31010 168.09316 1514487
31011 169.10103 6590463 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
31012 170.07246 7081722
31013 171.08025 2588819 "Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True"
31014 178.0775 1949188 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
31015 179.08528 2769332 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
31016 181.10097 2305548 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
31017 182.10893 3962598
31018 183.11668 7325449 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
31019 184.08807 2534218
31020 185.09599 8064514 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
31021 186.06738 17220584
31022 187.07513 9154091 "Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True"
31023 188.08292 4233670
31024 192.09303 1904970
31025 193.10106 6213482 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
31026 194.10886 2035632
31027 195.11668 6948106 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
31028 196.11995 1595436
31029 197.09596 1929622 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
31030 197.13232 5787302 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
31031 198.14017 5509288
31032 199.14793 3398347 "Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19"
31033 207.11671 1954001 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
31034 208.12457 18381930
31035 209.13242 30892888 "Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True"
31036 210.14017 12362465
31037 211.11157 7293429 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O"
31038 212.08301 12313432 "Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False"
31039 213.09078 8145667 "Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True"
31040 221.09599 3977114 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
31041 225.09082 5378136 "Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True"
31042 226.13502 33648808
31043 227.14288 8730699
31044 231.10144 22586628 "Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True"
31045 232.10477 3282188
31046 236.11935 17187076
31047 237.1272 5369130
31048 239.1064 9499207 "Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True"
31049 240.10962 1498443
31050 244.14571 5107092
31051 253.12219 2480653 "Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True"
31052 254.12984 147919168
31053 255.13251 23493706
31054 256.1351 2330954
31055 257.11691 2918090 "Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True"
31056 271.13251 1916258 "Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True"
31057 272.14035 132784976
31058 273.14786 31357560
31059 274.15247 4682224
31060 296.14047 5468397
31061 352.203 3697482
31062 370.2135 3727782 "Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False"
31063
31064 NAME: Spirotetramat
31065 SCANNUMBER: -1
31066 RETENTIONTIME: -1
31067 RETENTIONINDEX: 2767.8
31068 PRECURSORMZ: 373.18823
31069 PRECURSORTYPE: [M]+
31070 IONMODE: Positive
31071 SPECTRUMTYPE: Centroid
31072 FORMULA: C21H27NO5
31073 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
31074 INCHI:
31075 SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C
31076 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31077 COLLISIONENERGY: 70eV
31078 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31079 INSTRUMENTTYPE: GC-EI-Orbitrap
31080 IONIZATION: EI+
31081 LICENSE: CC BY-NC
31082 COMMENT:
31083 Num Peaks: 158
31084 73.04674 419679
31085 77.03853 488761 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
31086 78.04638 157046 "Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False"
31087 79.0542 542839 "Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True"
31088 80.062 266705 "Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False"
31089 89.03854 320649 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
31090 91.05421 2121538 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
31091 92.06202 163409 "Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False"
31092 94.07769 468607 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
31093 96.09329 1322750 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
31094 99.11678 127279 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
31095 102.04637 343944 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False"
31096 103.05421 442183 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True"
31097 105.06986 134875 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
31098 106.0776 129459 "Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False"
31099 111.08041 439146 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True"
31100 111.11678 471357 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
31101 115.05417 6630081 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
31102 116.06196 1568312 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False"
31103 117.06979 5320544 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
31104 118.07761 1694037
31105 119.08546 671013 "Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
31106 120.09328 156505
31107 122.10891 271239
31108 127.05402 261296 "Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True"
31109 128.06192 1996886 "Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False"
31110 128.10692 572008 "Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True"
31111 129.06973 1063072 "Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True"
31112 130.07761 495700
31113 131.08545 1517879 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True"
31114 132.08881 361546
31115 134.10892 110530 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
31116 139.05405 112824 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
31117 141.06973 628759 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
31118 142.07764 490025
31119 143.08543 1401568 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
31120 144.08075 945259
31121 145.06468 2625938 "Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
31122 146.07248 2393155 "Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
31123 147.08037 413275 "Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True"
31124 147.11673 455891 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
31125 152.06187 270475
31126 153.06967 537101 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
31127 154.07761 315187
31128 155.08542 1076571 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
31129 156.05662 841178
31130 157.10123 701427 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
31131 158.09634 580466
31132 159.08037 990971 "Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True"
31133 160.07573 209870 "Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
31134 165.06976 600233 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
31135 166.07764 282917 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
31136 167.08537 514310 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
31137 168.0806 303789
31138 169.10106 479467 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
31139 170.09624 555769
31140 171.08028 1517056 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
31141 172.05176 1242323
31142 172.08815 876870
31143 173.05971 1191106 "Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
31144 173.13229 346872 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
31145 174.10391 910681
31146 175.07535 139017 "Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True"
31147 177.16368 233485 "Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21"
31148 178.07765 295164 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
31149 179.08542 421821 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
31150 180.09328 497226
31151 181.10103 283412 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
31152 182.10895 406235
31153 183.08043 558768 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
31154 184.08806 359278
31155 185.09596 379952 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
31156 186.09111 430502 "Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True"
31157 187.09892 162270
31158 187.14798 183957 "Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19"
31159 191.08524 132095 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
31160 191.17931 144081 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
31161 192.09314 283467
31162 193.10104 212200 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
31163 194.09656 347199 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
31164 195.11685 678645 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
31165 196.07579 423849 "Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True"
31166 197.08342 440174
31167 197.13214 888276 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
31168 198.09129 2199988 "Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True"
31169 199.09457 405860
31170 200.0706 1396615 "Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True"
31171 201.07831 179192
31172 203.09396 284650 "Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False"
31173 205.10115 174329 "Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13"
31174 207.11682 581051 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
31175 208.07297 213793 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO"
31176 209.09608 137784 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
31177 209.13245 837217 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
31178 210.09126 497577 "Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True"
31179 211.09911 3955962 "Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False"
31180 212.10693 2361240 "Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True"
31181 213.09084 441211
31182 214.08612 9047846 "Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True"
31183 215.08949 1820005
31184 216.1019 5444286 "Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
31185 217.10535 768753
31186 222.12747 315183 "Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3"
31187 223.11153 326853 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O"
31188 224.10692 687946 "Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True"
31189 225.12721 347500 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
31190 226.12257 1220713 "Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True"
31191 227.09387 307940 "Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False"
31192 228.10187 1044148 "Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True"
31193 229.10986 859521 "Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False"
31194 230.11803 196658 "Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True"
31195 235.11163 1824266 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
31196 236.11472 450961
31197 238.12224 140535 "Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True"
31198 239.13011 232450 "Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False"
31199 240.1382 1447454 "Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True"
31200 241.12224 302456 "Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2"
31201 242.11722 1567674 "Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True"
31202 243.12044 212490
31203 244.13319 2081890 "Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
31204 245.13683 351862
31205 250.12264 509348 "Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO"
31206 251.13066 803099 "Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False"
31207 252.13828 1372876 "Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True"
31208 253.14143 258104
31209 254.11742 1437857 "Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True"
31210 255.12068 201760
31211 256.13248 172323 "Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True"
31212 257.14099 510344
31213 266.11697 233410 "Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2"
31214 267.13782 155156 "Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True"
31215 268.13303 9799741 "Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True"
31216 269.14093 2354083
31217 270.14871 9624531 "Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True"
31218 271.15201 1715334
31219 272.1542 115464
31220 280.16937 367334 "Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO"
31221 282.1489 935353 "Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2"
31222 283.15677 2884035 "Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False"
31223 284.16501 2802486
31224 285.16806 543606
31225 286.14362 10994934 "Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True"
31226 287.14697 2045058
31227 288.14969 187939
31228 296.16434 1072139 "Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2"
31229 297.17203 319908
31230 298.18018 3450351 "Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2"
31231 299.18359 1282544
31232 300.15936 5360902 "Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True"
31233 301.1618 1202136
31234 312.19553 165816 "Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2"
31235 314.17471 5071516 "Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True"
31236 315.17838 1174670
31237 327.14618 236512
31238 328.15353 317644 "Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True"
31239 373.18823 5883236 "Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False"
31240 374.19165 1444224
31241 375.19476 204477
31242
31243 NAME: 17-alpha-Ethynylestradiol
31244 SCANNUMBER: -1
31245 RETENTIONTIME: -1
31246 RETENTIONINDEX: 2792.7
31247 PRECURSORMZ: 296.17728
31248 PRECURSORTYPE: [M]+
31249 IONMODE: Positive
31250 SPECTRUMTYPE: Centroid
31251 FORMULA: C20H24O2
31252 INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N
31253 INCHI:
31254 SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
31255 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31256 COLLISIONENERGY: 70eV
31257 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31258 INSTRUMENTTYPE: GC-EI-Orbitrap
31259 IONIZATION: EI+
31260 LICENSE: CC BY-NC
31261 COMMENT:
31262 Num Peaks: 101
31263 67.0543 812371 "Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True"
31264 77.03865 2386695 "Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
31265 78.0465 603246 "Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
31266 79.05433 2369773 "Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
31267 81.06998 1645057 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
31268 89.03867 634106 "Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
31269 91.05435 4904720 "Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
31270 92.05772 525503
31271 93.07003 1043109 "Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
31272 95.08564 941358 "Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
31273 103.05438 2247082 "Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True"
31274 105.07003 2986699 "Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True"
31275 107.04928 2410829 "Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31276 108.05712 573963 "Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False"
31277 115.05437 7023509 "Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True"
31278 116.06217 2511961 "Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False"
31279 117.06999 3493086 "Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True"
31280 118.0733 518570
31281 119.08567 974041 "Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True"
31282 120.05711 754953 "Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False"
31283 121.06491 1790399 "Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True"
31284 124.08841 2228104 "Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False"
31285 127.05434 1208802 "Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
31286 128.06218 3587378 "Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
31287 129.06998 2606229 "Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
31288 130.07782 486532
31289 131.04932 6518714 "Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
31290 132.0571 1938124 "Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False"
31291 133.06494 8575894 "Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True"
31292 134.06827 1036285
31293 136.08842 1011606 "Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False"
31294 137.09622 607483 "Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True"
31295 141.06998 2135182 "Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
31296 142.0779 542095
31297 143.08572 711572 "Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
31298 144.05713 4407134
31299 145.06491 10512822 "Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
31300 146.07269 4192040 "Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
31301 147.08052 1727038 "Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
31302 152.06216 1268335
31303 153.06992 1288428 "Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
31304 155.0605 2697742
31305 157.0649 8630677 "Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
31306 158.07272 4329591
31307 159.08054 7486106 "Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
31308 160.08832 14984176
31309 161.0917 2553324
31310 165.06998 1699558 "Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
31311 166.07333 500936
31312 167.0856 728070 "Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
31313 169.06488 1546703 "Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
31314 170.07272 1306596
31315 171.08052 4306012 "Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
31316 172.08827 4167449
31317 173.09619 2111384 "Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True"
31318 178.07776 535865 "Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
31319 179.08548 776081 "Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
31320 181.0649 1447858 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
31321 182.07278 681280 "Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
31322 183.0805 2302296 "Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
31323 184.08841 1305660
31324 185.09619 3621199 "Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
31325 186.10403 1593680
31326 194.07277 522593 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
31327 195.08058 1397507 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
31328 196.08838 788522
31329 197.09621 2103396 "Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
31330 198.10405 1340195
31331 199.11185 2097232 "Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
31332 200.1197 1511539
31333 207.08064 1217334 "Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O"
31334 208.08846 1730656
31335 209.09631 1494972 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O"
31336 210.10423 1064882
31337 211.11195 3304900 "Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
31338 212.11989 1112349
31339 213.12752 48634956 "Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
31340 214.1308 7828743
31341 215.13434 792142
31342 221.09625 1056559 "Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True"
31343 222.10448 504607
31344 223.11191 575046 "Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True"
31345 224.11987 1037325
31346 225.12804 854599 "Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
31347 226.13541 1788593
31348 228.15106 2435418
31349 235.11198 1327423 "Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True"
31350 236.12041 696731
31351 237.12802 606560
31352 239.1432 1505515 "Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
31353 249.12769 966565 "Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True"
31354 250.13553 3811475
31355 251.13844 715389
31356 253.12248 1096238 "Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True"
31357 263.14322 1165916 "Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True"
31358 268.14615 2026303
31359 270.16174 620687
31360 278.16684 658494
31361 281.15381 492552 "Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True"
31362 296.17728 11064023 "Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False"
31363 297.1806 2248035
31364
31365 NAME: Bisphenol A
31366 SCANNUMBER: -1
31367 RETENTIONTIME: -1
31368 RETENTIONINDEX: 2195.2
31369 PRECURSORMZ: 228.1147
31370 PRECURSORTYPE: [M]+
31371 IONMODE: Positive
31372 SPECTRUMTYPE: Centroid
31373 FORMULA: C15H16O2
31374 INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N
31375 INCHI:
31376 SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
31377 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31378 COLLISIONENERGY: 70eV
31379 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31380 INSTRUMENTTYPE: GC-EI-Orbitrap
31381 IONIZATION: EI+
31382 LICENSE: CC BY-NC
31383 COMMENT:
31384 Num Peaks: 29
31385 77.0387 1880098 "Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
31386 89.03872 1227746 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
31387 91.05438 9032927 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
31388 107.04931 2419231 "Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31389 115.0544 2366195 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
31390 119.04932 14996684 "Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
31391 120.05267 1513505
31392 128.06223 1283906 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
31393 135.08061 1545468 "Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
31394 139.05441 1203706 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
31395 141.07004 1432280 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
31396 152.06221 2248303
31397 153.07001 1342392 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
31398 157.06497 1037737 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
31399 165.07008 4076314 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
31400 166.07784 1013549 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
31401 167.08569 2453811 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
31402 169.06494 2727470 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
31403 177.06999 1145742 "Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True"
31404 181.06497 1087908 "Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True"
31405 183.08063 1188955 "Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True"
31406 195.08067 4052835 "Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True"
31407 197.05992 3255444 "Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True"
31408 198.06775 3135455 "Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False"
31409 213.0912 90417720 "Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True"
31410 214.09441 14115771
31411 215.09814 939247
31412 228.1147 7438710 "Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False"
31413 229.11807 1393385
31414
31415 NAME: 4-tert-Octylphenol
31416 SCANNUMBER: -1
31417 RETENTIONTIME: -1
31418 RETENTIONINDEX: 1601.6
31419 PRECURSORMZ: 206.1664
31420 PRECURSORTYPE: [M]+
31421 IONMODE: Positive
31422 SPECTRUMTYPE: Centroid
31423 FORMULA: C14H22O
31424 INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N
31425 INCHI:
31426 SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
31427 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31428 COLLISIONENERGY: 70eV
31429 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31430 INSTRUMENTTYPE: GC-EI-Orbitrap
31431 IONIZATION: EI+
31432 LICENSE: CC BY-NC
31433 COMMENT:
31434 Num Peaks: 13
31435 77.03854 12261367 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
31436 79.05421 5624870 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
31437 91.05421 21404478 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
31438 95.04912 16794878 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
31439 107.0491 109753656 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31440 108.05241 6539952
31441 115.05418 3842612 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
31442 119.04912 11775989 "Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True"
31443 121.06477 3301394 "Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True"
31444 133.06488 6097127 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
31445 134.07269 10438494 "Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
31446 135.08035 306380768 "Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
31447 136.08359 24557076
31448
31449 NAME: Estrone
31450 SCANNUMBER: -1
31451 RETENTIONTIME: -1
31452 RETENTIONINDEX: 2701.2
31453 PRECURSORMZ: 270.1616
31454 PRECURSORTYPE: [M]+
31455 IONMODE: Positive
31456 SPECTRUMTYPE: Centroid
31457 FORMULA: C18H22O2
31458 INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N
31459 INCHI:
31460 SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
31461 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31462 COLLISIONENERGY: 70eV
31463 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31464 INSTRUMENTTYPE: GC-EI-Orbitrap
31465 IONIZATION: EI+
31466 LICENSE: CC BY-NC
31467 COMMENT:
31468 Num Peaks: 88
31469 67.05427 683975 "Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
31470 77.03861 2302298 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
31471 78.04645 550167 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
31472 79.05428 2240844 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
31473 81.06993 691513 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
31474 89.03863 801725 "Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
31475 91.05431 4140004 "Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
31476 92.05764 476997
31477 93.06998 700835 "Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
31478 95.08559 611946 "Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
31479 97.06488 1130648 "Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
31480 102.04644 463408 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
31481 103.05429 2125023 "Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
31482 105.06998 2344289 "Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
31483 107.04919 2266236 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31484 115.05428 7487014 "Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
31485 116.0621 2775394 "Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False"
31486 117.06992 3495941 "Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
31487 119.08557 768805 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
31488 120.05703 3422720 "Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
31489 121.06481 1207905 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True"
31490 123.08048 753063 "Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True"
31491 127.05425 1264030 "Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
31492 128.0621 4185512 "Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
31493 129.06992 2947506 "Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
31494 130.07774 629410
31495 131.04922 6492254 "Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
31496 132.05702 1542788 "Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False"
31497 133.06483 4761770 "Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True"
31498 134.06819 574526
31499 139.05426 529736 "Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True"
31500 141.06992 2249328 "Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
31501 142.07773 653306
31502 143.08557 821121 "Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True"
31503 144.05704 5153879
31504 145.06482 9896741 "Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
31505 146.07262 11536129 "Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
31506 147.08041 2568538 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
31507 152.06206 1439690
31508 153.06987 1510400 "Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False"
31509 154.07759 464133
31510 155.06041 2763812
31511 157.06482 11343033 "Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
31512 158.07263 6637496
31513 159.08041 6000005 "Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
31514 160.08821 4947925
31515 161.09163 738848
31516 165.06987 1859916 "Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True"
31517 166.07777 506829 "Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True"
31518 167.08551 948036 "Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
31519 169.06477 1696229 "Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False"
31520 170.07263 5420782
31521 171.08037 4911812 "Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False"
31522 172.08821 11196996
31523 173.09161 2669757
31524 174.10396 632813
31525 178.0777 460839 "Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False"
31526 179.08537 615489 "Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True"
31527 181.06476 1392090 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
31528 182.07272 546996 "Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False"
31529 183.08044 1812460 "Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
31530 184.08833 1245943
31531 185.09608 19620568 "Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True"
31532 186.10391 5483656
31533 187.10727 649983
31534 195.08043 1109540 "Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True"
31535 196.08838 459505
31536 197.0961 1364196 "Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
31537 198.10394 1063571
31538 199.11174 3626621 "Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
31539 200.11502 900291
31540 209.09615 989184 "Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True"
31541 210.10406 660558
31542 211.11182 3365535 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
31543 212.11508 892147
31544 213.12743 7861306 "Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
31545 214.13536 2482040
31546 223.1118 630997 "Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True"
31547 226.13527 3092314
31548 227.10666 1245392 "Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True"
31549 237.12744 2199444 "Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True"
31550 241.12241 532615 "Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True"
31551 242.13022 2025161
31552 255.13792 694335 "Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True"
31553 269.15387 549016 "Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True"
31554 270.16156 45830856 "Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False"
31555 271.16489 8883971
31556 272.16809 849365
31557
31558 NAME: 17-beta-Estradiol
31559 SCANNUMBER: -1
31560 RETENTIONTIME: -1
31561 RETENTIONINDEX: 2723
31562 PRECURSORMZ: 272.1771
31563 PRECURSORTYPE: [M]+
31564 IONMODE: Positive
31565 SPECTRUMTYPE: Centroid
31566 FORMULA: C18H24O2
31567 INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N
31568 INCHI:
31569 SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
31570 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31571 COLLISIONENERGY: 70eV
31572 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31573 INSTRUMENTTYPE: GC-EI-Orbitrap
31574 IONIZATION: EI+
31575 LICENSE: CC BY-NC
31576 COMMENT:
31577 Num Peaks: 67
31578 71.08553 28874 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
31579 77.03857 55819 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
31580 79.05424 63883 "Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
31581 91.05425 126310 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
31582 105.0699 87737 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
31583 107.04913 75790 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31584 115.05422 197269 "Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
31585 116.06205 84489 "Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False"
31586 117.06985 105415 "Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True"
31587 119.08553 27591 "Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
31588 120.05697 43216 "Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False"
31589 127.05421 23989 "Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True"
31590 128.06201 102039 "Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False"
31591 129.06984 73989 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True"
31592 130.07761 14442
31593 131.04916 193737 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
31594 132.05693 61577 "Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False"
31595 133.06477 208280 "Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
31596 141.06984 65519 "Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True"
31597 142.07771 16097
31598 144.05695 162468
31599 145.06474 371110 "Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True"
31600 146.07256 306835 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False"
31601 147.08032 74653 "Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True"
31602 152.06197 36550
31603 153.06978 48850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
31604 155.06027 95127
31605 157.06473 293275 "Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True"
31606 158.07253 188640
31607 159.08034 262162 "Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True"
31608 160.08814 78488
31609 166.07318 14745
31610 167.08542 21991 "Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True"
31611 169.06473 48623 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
31612 170.07251 65606
31613 171.08031 153728 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
31614 172.08812 92363
31615 173.09148 88919
31616 175.07524 46658 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
31617 181.06467 33803 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
31618 183.08032 68826 "Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True"
31619 184.08812 43161
31620 186.10374 229197
31621 187.10709 51054
31622 188.08302 123730
31623 189.08632 34245
31624 195.0804 14680 "Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True"
31625 197.09596 67388 "Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True"
31626 199.1116 60669 "Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True"
31627 201.09087 26028 "Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2"
31628 209.0115 18221
31629 211.11166 81835 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True"
31630 212.11998 34647
31631 213.12729 620781 "Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True"
31632 214.13045 97876
31633 215.10651 45912 "Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True"
31634 225.12732 19510 "Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True"
31635 226.13534 68204
31636 228.15085 19345
31637 239.14293 37294 "Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True"
31638 244.14577 51387
31639 253.15872 48593 "Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O"
31640 254.16688 65945
31641 270.16147 51935
31642 272.17706 1407329 "Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False"
31643 273.18039 240543
31644 274.18369 24790
31645
31646 NAME: Progesterone
31647 SCANNUMBER: -1
31648 RETENTIONTIME: -1
31649 RETENTIONINDEX: 2892.7
31650 PRECURSORMZ: 314.22427
31651 PRECURSORTYPE: [M]+
31652 IONMODE: Positive
31653 SPECTRUMTYPE: Centroid
31654 FORMULA: C21H30O2
31655 INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N
31656 INCHI:
31657 SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
31658 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31659 COLLISIONENERGY: 70eV
31660 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31661 INSTRUMENTTYPE: GC-EI-Orbitrap
31662 IONIZATION: EI+
31663 LICENSE: CC BY-NC
31664 COMMENT:
31665 Num Peaks: 168
31666 67.0543 4706838 "Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
31667 69.03355 1920143 "Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True"
31668 71.04922 870797 "Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True"
31669 77.03865 9082381 "Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
31670 78.0465 2276272 "Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
31671 79.05431 17480260 "Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
31672 80.05766 1872998
31673 81.06998 6834459 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
31674 82.07328 673585
31675 83.08559 1227651 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
31676 84.05705 967224 "Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True"
31677 85.06488 2154674 "Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True"
31678 89.03869 426212 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
31679 91.05434 30172472 "Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
31680 92.05768 3644166
31681 93.07001 12394172 "Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
31682 94.07784 2836142 "Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False"
31683 95.08564 9735490 "Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
31684 96.05705 4317624 "Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False"
31685 97.06493 2405049 "Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
31686 99.0806 330719 "Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True"
31687 103.05436 2280108 "Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
31688 104.06211 972282 "Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False"
31689 105.07001 17867894 "Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True"
31690 106.07337 2970521
31691 107.08565 9712474 "Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
31692 108.09342 2278074 "Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False"
31693 109.06493 13632199 "Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
31694 110.07274 1689873 "Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False"
31695 111.08051 1319528 "Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True"
31696 115.05434 5655394 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
31697 116.06215 1686210 "Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
31698 117.07 9334418 "Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
31699 118.07778 1789934
31700 119.08566 10475654 "Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True"
31701 120.09345 3580969
31702 121.10129 8350776 "Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True"
31703 122.07272 4354648 "Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False"
31704 122.10906 1032203
31705 123.08056 5443409 "Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
31706 124.08839 30894080 "Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False"
31707 125.09177 4542248
31708 128.06215 4104763 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
31709 129.06999 6252674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
31710 130.0779 1872756
31711 131.08568 12466266 "Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True"
31712 132.09349 3601278 "Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False"
31713 133.10132 11588746 "Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
31714 134.1091 5955518 "Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False"
31715 135.11696 6720575 "Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
31716 136.08841 3704024 "Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True"
31717 137.09621 3830869 "Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True"
31718 138.104 986821
31719 141.06995 2812046 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
31720 142.07781 1842119
31721 143.08563 6137528 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
31722 144.09344 2623429 "Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
31723 145.10129 10397736 "Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
31724 146.10906 3220469 "Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False"
31725 147.11691 14317601 "Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True"
31726 148.12021 3712501
31727 149.13255 5008493 "Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True"
31728 150.10403 888246
31729 152.06197 512629
31730 153.06999 863573 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
31731 154.07765 543832
31732 155.08556 4877182 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
31733 156.09338 1462931
31734 157.10126 4909689 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
31735 158.10907 1936286 "Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False"
31736 159.11691 8483583 "Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
31737 160.12025 2342230
31738 161.09619 3247856 "Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True"
31739 162.10397 1427393
31740 163.11175 2354286 "Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True"
31741 165.06993 643148 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
31742 167.08556 776990 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
31743 168.09316 468822
31744 169.10124 3181799 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
31745 170.10907 1264079
31746 171.1169 5111482 "Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
31747 172.12471 4345068
31748 173.13257 11346660 "Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
31749 174.10396 3766609
31750 175.11174 2557527 "Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
31751 176.11954 1153921 "Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True"
31752 177.12738 1241740 "Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True"
31753 178.1353 483037
31754 181.10121 812935 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
31755 182.10899 453155
31756 183.11693 3345987 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
31757 184.12474 1531015
31758 185.13254 5685228 "Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
31759 186.14041 2056560
31760 187.14819 9190062 "Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True"
31761 188.15154 2569452
31762 189.12743 1523168 "Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
31763 190.13528 5287614
31764 191.14308 21571112 "Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True"
31765 192.14642 2898046
31766 193.10144 413053 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
31767 195.11685 659974 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
31768 196.12494 464037
31769 197.13254 3113478 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
31770 198.14038 1261766
31771 199.14821 2891552 "Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True"
31772 200.15601 1487700
31773 201.1639 4265708 "Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True"
31774 202.17169 1631623
31775 203.14302 457063 "Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True"
31776 207.117 585761 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15"
31777 209.13261 892196 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
31778 210.14044 527375
31779 211.14825 11012962 "Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
31780 212.15155 2466447
31781 213.1639 3682189 "Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
31782 214.17177 1783062
31783 215.14323 2625698 "Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True"
31784 216.1512 1318209
31785 221.13263 338782 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
31786 223.14827 1001033 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
31787 225.16391 4152523 "Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21"
31788 226.1722 2069912
31789 227.17972 5423840 "Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True"
31790 228.18791 2914893
31791 229.15888 32360466 "Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True"
31792 230.16203 6384102
31793 231.1749 1289341 "Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
31794 232.18314 332775
31795 237.16412 482606 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
31796 238.172 1003913
31797 239.17972 4289875 "Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23"
31798 240.18282 790788
31799 241.15898 818792 "Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True"
31800 243.17453 1942474 "Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True"
31801 244.18245 6361220
31802 245.18564 1031445
31803 249.16392 573775 "Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21"
31804 251.17975 407893 "Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23"
31805 252.18788 671025
31806 253.19528 4724411 "Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True"
31807 254.20363 4511072
31808 255.20648 1121372
31809 256.18237 1013544
31810 257.19034 3573622 "Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True"
31811 258.19263 594380
31812 263.17984 1236644 "Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23"
31813 267.17474 902087 "Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O"
31814 269.19067 342232 "Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True"
31815 270.19833 656479
31816 271.20621 2697450 "Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True"
31817 272.21378 25275140
31818 273.21713 5337242
31819 274.22037 493519
31820 278.20316 723267
31821 281.19022 3078032 "Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O"
31822 282.19333 636564
31823 285.18503 445716 "Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True"
31824 286.19318 505550
31825 296.21365 3914332
31826 297.21619 834583
31827 299.20071 17845166 "Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True"
31828 300.20407 3927878
31829 301.20691 386280
31830 314.22427 14435122 "Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False"
31831 315.22732 3171411
31832 316.23056 354527
31833 447.34674 509682
31834
31835 NAME: Testosterone
31836 SCANNUMBER: -1
31837 RETENTIONTIME: -1
31838 RETENTIONINDEX: 2733
31839 PRECURSORMZ: 288.20841
31840 PRECURSORTYPE: [M]+
31841 IONMODE: Positive
31842 SPECTRUMTYPE: Centroid
31843 FORMULA: C19H28O2
31844 INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
31845 INCHI:
31846 SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
31847 AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
31848 COLLISIONENERGY: 70eV
31849 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
31850 INSTRUMENTTYPE: GC-EI-Orbitrap
31851 IONIZATION: EI+
31852 LICENSE: CC BY-NC
31853 COMMENT:
31854 Num Peaks: 130
31855 67.05424 425856 "Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True"
31856 68.05758 32423
31857 69.06989 40720 "Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
31858 77.0386 701107 "Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
31859 78.04644 206546 "Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False"
31860 79.05425 1677740 "Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True"
31861 80.06205 212420 "Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False"
31862 81.06992 591913 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
31863 82.07324 87864
31864 83.08553 132100 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True"
31865 91.05427 2712295 "Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
31866 92.05762 347222
31867 93.06994 1165998 "Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True"
31868 94.07777 348187 "Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True"
31869 95.08556 843191 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True"
31870 96.05698 438830 "Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False"
31871 97.10123 225039 "Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True"
31872 103.05426 164013 "Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True"
31873 104.06209 107889 "Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True"
31874 105.06992 1641197 "Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True"
31875 106.07773 362834 "Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True"
31876 107.04917 231952 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
31877 107.08556 791873 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True"
31878 108.09338 226494 "Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True"
31879 109.06484 1377189 "Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True"
31880 110.07266 295897 "Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True"
31881 111.11686 89809 "Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True"
31882 115.05426 293808 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
31883 116.06208 54416 "Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False"
31884 117.0699 705440 "Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True"
31885 118.07771 180876
31886 119.08557 1042378 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True"
31887 120.09339 283969
31888 121.10119 622111 "Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True"
31889 122.07263 346341 "Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True"
31890 123.08047 632087 "Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True"
31891 124.0883 3096347 "Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True"
31892 125.09164 287870
31893 128.06206 220792 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
31894 129.06988 580911 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
31895 130.07767 146160
31896 131.08559 960647 "Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True"
31897 132.09337 265447 "Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True"
31898 133.10121 554432 "Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True"
31899 134.10901 403802 "Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True"
31900 135.11685 343774 "Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
31901 136.1247 198902
31902 137.0961 277512 "Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True"
31903 138.1039 57211
31904 141.06987 131615 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
31905 142.07773 123164
31906 143.08554 501343 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
31907 144.09331 66154 "Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False"
31908 145.10117 268116 "Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True"
31909 146.10899 254486 "Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True"
31910 147.0804 95276 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True"
31911 147.11679 1285762 "Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
31912 148.12456 421900 "Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True"
31913 149.09608 321248 "Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True"
31914 150.10381 153636
31915 151.11175 129271 "Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True"
31916 152.062 37808
31917 155.08546 103204 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
31918 156.09323 64215
31919 158.07256 141873
31920 159.11679 250012 "Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True"
31921 160.08816 145963
31922 161.13245 257830 "Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True"
31923 162.10376 195492
31924 163.14809 122973 "Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True"
31925 164.11951 206339
31926 165.12733 237526 "Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True"
31927 169.10114 92813 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
31928 171.11676 144863 "Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True"
31929 172.08818 132181
31930 173.1324 250167 "Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True"
31931 174.10378 253404
31932 175.11162 210353 "Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True"
31933 176.11943 88738 "Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False"
31934 177.1637 38439 "Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True"
31935 183.11676 46215 "Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True"
31936 185.13243 817797 "Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True"
31937 187.14806 422332 "Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True"
31938 188.1559 151252 "Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False"
31939 189.12735 68862 "Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True"
31940 189.16364 163919 "Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True"
31941 190.13504 97146
31942 195.11685 57370 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15"
31943 197.13249 50230 "Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True"
31944 199.14803 221936 "Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True"
31945 200.15579 108028
31946 201.16364 216321 "Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True"
31947 202.17162 208618
31948 203.14304 1200123 "Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True"
31949 204.14627 283454
31950 206.16646 32118
31951 209.13243 45976 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17"
31952 211.14809 272618 "Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
31953 212.15134 57168
31954 213.16373 355360 "Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True"
31955 214.16698 92310
31956 215.143 60304 "Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True"
31957 216.15102 55312
31958 217.15874 113508 "Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True"
31959 218.16704 51076
31960 226.17177 37673
31961 227.1797 204277 "Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True"
31962 228.1873 842856
31963 229.1588 359919 "Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True"
31964 230.16186 41138
31965 231.17433 428563 "Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True"
31966 232.17703 61957
31967 237.16373 184777 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
31968 238.16693 38109
31969 241.15854 66162 "Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True"
31970 242.16649 51489
31971 245.19052 102650 "Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True"
31972 246.19786 1126362
31973 247.2011 212107
31974 252.18724 143505
31975 255.17436 288345 "Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True"
31976 256.17764 54890
31977 259.16943 50245 "Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True"
31978 260.17758 70396
31979 270.19791 397018
31980 271.20062 89701
31981 273.18549 199263 "Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True"
31982 274.18863 88305
31983 288.20841 1123316 "Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False"
31984 289.21173 220898
31985
31986