Mercurial > repos > recetox > matchms
comparison test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 4:ba5e9bd05d5b draft
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 |