ACCESSION: MSBNK-LCSB-LU107003
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1070
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9568
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiazopyr
CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17F5N2O2S
CH$EXACT_MASS: 396.0931
CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
CH$LINK: CAS
117718-60-2
CH$LINK: PUBCHEM
CID:91776
CH$LINK: INCHIKEY
YIJZJEYQBAAWRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82873
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.344 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23749084
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0gw0-2079000000-3da71e443c526080f07a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.39
58.9949 C2H3S+ 1 58.995 -0.82
60.0028 C2H4S+ 1 60.0028 -0.4
61.0106 C2H5S+ 1 61.0106 -0.99
73.0647 C4H9O+ 1 73.0648 -1.2
75.0262 C3H7S+ 2 75.0263 -1.07
76.0215 C2H6NS+ 1 76.0215 -1.21
78.0372 C2H8NS+ 1 78.0372 0.05
129.0701 C10H9+ 4 129.0699 1.89
155.0732 C11H9N+ 6 155.073 1.68
174.0712 C11H9FN+ 6 174.0714 -1.03
177.0508 C11H7F2+ 5 177.051 -1.46
178.066 C10H9FNO+ 8 178.0663 -1.41
188.0506 C11H7FNO+ 7 188.0506 -0.17
190.0463 C11H6F2N+ 6 190.0463 0.1
190.0662 C11H9FNO+ 8 190.0663 -0.37
192.0818 C11H11FNO+ 8 192.0819 -0.63
194.0781 C11H10F2N+ 7 194.0776 2.56
199.0478 C9H6F3N2+ 8 199.0478 0.29
201.0821 C12H10FN2+ 7 201.0823 -0.95
202.0663 C12H9FNO+ 8 202.0663 0.17
202.0903 C12H11FN2+ 6 202.0901 1.05
204.062 C12H8F2N+ 7 204.0619 0.14
204.082 C12H11FNO+ 8 204.0819 0.45
206.0648 C11H8F2N2+ 7 206.065 -1.06
208.0572 C11H8F2NO+ 7 208.0568 1.67
209.0709 C13H9N2O+ 7 209.0709 -0.34
213.0824 C13H10FN2+ 7 213.0823 0.62
215.0611 C12H8FN2O+ 8 215.0615 -1.84
217.045 C11H9N2OS+ 8 217.043 8.95
217.0573 C12H7F2N2+ 8 217.0572 0.67
219.0385 C11H8FN2S+ 7 219.0387 -0.98
219.0729 C12H9F2N2+ 7 219.0728 0.09
220.0569 C12H8F2NO+ 7 220.0568 0.08
220.0772 C4H15F5NOS+ 9 220.0789 -7.65
221.0882 C9H16FNO2S+ 7 221.088 0.95
222.0723 C12H10F2NO+ 7 222.0725 -0.77
223.0676 C11H9F2N2O+ 7 223.0677 -0.66
224.068 C12H9F3N+ 8 224.0682 -0.92
226.0375 C10H8F2N2S+ 6 226.0371 1.95
227.0437 C7H7F4N2O2+ 6 227.0438 -0.51
229.024 C12H3F2N2O+ 7 229.0208 13.83
229.0769 C13H10FN2O+ 8 229.0772 -1.12
231.0685 C8H13F4NS+ 8 231.0699 -6.1
232.0105 C11H5FN2OS+ 7 232.0101 1.53
232.0235 C9H8F2NO2S+ 9 232.0238 -1.5
233.0537 C9H8F3N2O2+ 8 233.0532 1.85
234.0599 C12H8F2N2O+ 8 234.0599 -0.03
235.0333 C11H8FN2OS+ 8 235.0336 -1.14
235.0461 C12H10FNOS+ 8 235.0462 -0.12
235.0677 C12H9F2N2O+ 8 235.0677 -0.27
237.048 C14H9N2S+ 8 237.0481 -0.25
237.0636 C12H8F3N2+ 9 237.0634 1
238.0473 C12H7F3NO+ 8 238.0474 -0.37
238.0713 C12H9F3N2+ 9 238.0712 0.18
239.0791 C12H10F3N2+ 9 239.0791 0.01
240.0292 C11H8F2NOS+ 7 240.0289 1.18
243.0933 C14H12FN2O+ 8 243.0928 2.03
246.9956 C6H4F5N2OS+ 7 246.9959 -1.26
247.0332 C12H8FN2OS+ 7 247.0336 -1.69
247.0486 C10H7F4N2O+ 9 247.0489 -1.04
247.0683 C10H10F3N2O2+ 8 247.0689 -2.27
248.0752 C13H10F2N2O+ 8 248.0756 -1.63
249.0832 C13H11F2N2O+ 8 249.0834 -0.68
250.0671 C13H10F2NO2+ 8 250.0674 -1.06
251.048 C9H10F3N2OS+ 7 251.046 7.85
251.0626 C12H9F2N2O2+ 8 251.0627 -0.11
251.0793 C13H10F3N2+ 9 251.0791 0.94
252.0163 C11H6F2N2OS+ 7 252.0163 -0.31
252.0634 C13H9F3NO+ 8 252.0631 1.28
253.0242 C11H7F2N2OS+ 7 253.0242 0.26
253.0584 C12H8F3N2O+ 8 253.0583 0.47
255.0199 C11H6F3N2S+ 9 255.0198 0.11
255.038 C11H6F3N2O2+ 8 255.0376 1.61
255.0501 C12H8F3NO2+ 7 255.0502 -0.19
256.0041 C11H5F3NOS+ 8 256.0038 1.16
256.0948 C13H13F3NO+ 8 256.0944 1.58
257.0352 C11H8F3N2S+ 10 257.0355 -1.04
257.0545 C14H10FN2S+ 6 257.0543 0.57
257.0714 C9H10F5N2O+ 8 257.0708 2.44
258.0067 C10H5F3N2OS+ 7 258.0069 -0.92
263.0088 C15H4FN2S+ 7 263.0074 5.31
263.0245 C15H4FN2O2+ 8 263.0251 -2.57
263.0625 C13H9F2N2O2+ 9 263.0627 -0.57
263.0787 C11H15F2NO2S+ 9 263.0786 0.18
265.0582 C13H8F3N2O+ 9 265.0583 -0.65
266.0317 C12H8F2N2OS+ 6 266.032 -1.11
267.0402 C12H9F2N2OS+ 7 267.0398 1.6
267.0741 C13H10F3N2O+ 8 267.074 0.54
269.0893 C13H12F3N2O+ 9 269.0896 -1.13
271.0149 C11H6F3N2OS+ 7 271.0147 0.54
271.0691 C12H10F3N2O2+ 7 271.0689 0.64
272.0223 C11H7F3N2OS+ 7 272.0226 -1.07
272.0691 C13H10F4NO+ 8 272.0693 -0.88
273.0301 C11H8F3N2OS+ 7 273.0304 -0.99
273.0475 C9H10F5N2S+ 6 273.0479 -1.64
275.0262 C11H7F4N2S+ 8 275.0261 0.49
275.0437 C11H7F4N2O2+ 8 275.0438 -0.28
276.0336 C11H8F4N2S+ 8 276.0339 -0.88
277.0606 C14H11F2N2S+ 8 277.0606 0.03
277.0778 C14H11F2N2O2+ 7 277.0783 -1.94
279.0395 C13H9F2N2OS+ 6 279.0398 -1
279.0741 C14H10F3N2O+ 7 279.074 0.5
280.0112 C12H6F2N2O2S+ 5 280.0113 -0.24
280.0399 C14H9F3NS+ 7 280.0402 -1.16
280.0582 C14H9F3NO2+ 5 280.058 0.92
281.0361 C10H9F4N2OS+ 8 281.0366 -1.99
281.0543 C16H10FN2S+ 8 281.0543 -0.26
282.0609 C13H9F3N2O2+ 8 282.0611 -0.45
283.0148 C12H6F3N2OS+ 6 283.0147 0.07
283.0686 C13H10F3N2O2+ 8 283.0689 -0.92
285.0645 C13H9F4N2O+ 8 285.0646 -0.03
287.0095 C11H6F3N2O2S+ 6 287.0097 -0.58
287.0457 C12H10F3N2OS+ 6 287.046 -1.14
288.0298 C12H9F3NO2S+ 6 288.0301 -0.94
289.0253 C11H8F3N2O2S+ 6 289.0253 -0.01
290.0131 C11H6F4N2OS+ 7 290.0131 -0.17
290.9844 C10H3F4N2O2S+ 5 290.9846 -0.49
291.0207 C11H7F4N2OS+ 7 291.021 -1.04
293.0547 C14H11F2N2OS+ 5 293.0555 -2.61
295.0344 C13H9F2N2O2S+ 5 295.0347 -1.09
295.0514 C14H10F3N2S+ 8 295.0511 1.04
297.0672 C14H12F3N2S+ 8 297.0668 1.58
297.0843 C14H12F3N2O2+ 5 297.0845 -0.77
298.0748 C14H13F3N2S+ 8 298.0746 0.51
299.0095 C12H6F3N2O2S+ 4 299.0097 -0.39
300.0173 C12H7F3N2O2S+ 4 300.0175 -0.52
300.0639 C14H10F4NO2+ 5 300.0642 -1.17
302.013 C12H6F4N2OS+ 5 302.0131 -0.6
302.0516 C15H11FN2O2S+ 4 302.052 -1.25
303.0208 C12H7F4N2OS+ 5 303.021 -0.74
304.0114 C14H6F2N2O2S+ 3 304.0113 0.62
305.0364 C12H9F4N2OS+ 5 305.0366 -0.8
305.0554 C15H11F2N2OS+ 4 305.0555 -0.15
306.0079 C11H6F4N2O2S+ 5 306.0081 -0.61
307.0159 C11H7F4N2O2S+ 5 307.0159 0.15
307.0346 C14H9F2N2O2S+ 3 307.0347 -0.39
307.0515 C15H10F3N2S+ 6 307.0511 1.26
308.0242 C11H8F4N2O2S+ 5 308.0237 1.7
309.0862 C15H15F2N2OS+ 4 309.0868 -1.87
310.0383 C14H9F3N2OS+ 4 310.0382 0.18
311.0998 C15H14F3N2O2+ 5 311.1002 -1.25
314.033 C13H9F3N2O2S+ 4 314.0331 -0.52
315.0408 C13H10F3N2O2S+ 4 315.041 -0.65
315.0946 C12H16F5N2S+ 5 315.0949 -1.05
317.0908 C14H13F4N2O2+ 4 317.0908 0.03
319.0157 C12H7F4N2O2S+ 3 319.0159 -0.67
320.0704 C14H11F5NO2+ 3 320.0704 -0.07
321.0314 C12H9F4N2O2S+ 3 321.0315 -0.36
322.0578 C15H12F2N2O2S+ 2 322.0582 -1.39
324.0176 C14H7F3N2O2S+ 2 324.0175 0.45
325.0614 C15H12F3N2OS+ 3 325.0617 -0.83
327.0406 C14H10F3N2O2S+ 2 327.041 -1.15
327.0579 C15H11F4N2S+ 4 327.0574 1.52
329.0919 C15H16F3N2OS+ 3 329.093 -3.19
331.0356 C16H9F2N2O2S+ 2 331.0347 2.57
333.0518 C16H11F2N2O2S+ 3 333.0504 4.22
334.0389 C13H10F4N2O2S+ 3 334.0394 -1.26
335.0469 C13H11F4N2O2S+ 3 335.0472 -0.84
337.0807 C16H15F2N2O2S+ 2 337.0817 -3.03
342.0647 C15H13F3N2O2S+ 1 342.0644 0.7
345.0673 C15H13F4N2OS+ 3 345.0679 -1.89
355.0548 C13H12F5N2O2S+ 3 355.0534 3.81
357.0876 C16H16F3N2O2S+ 1 357.0879 -0.85
377.094 C16H17F4N2O2S+ 1 377.0941 -0.36
397.1002 C16H18F5N2O2S+ 1 397.1004 -0.4
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
53.0022 5879.1 2
58.9949 35542.8 13
60.0028 27953.1 10
61.0106 2251830.2 858
73.0647 35550.4 13
75.0262 229321.3 87
76.0215 80991.4 30
78.0372 3944.1 1
129.0701 9278.4 3
155.0732 5532.6 2
174.0712 28624.7 10
177.0508 4373.1 1
178.066 4863.3 1
188.0506 5577.2 2
190.0463 4470.9 1
190.0662 6026.4 2
192.0818 39376.9 15
194.0781 5623.5 2
199.0478 5427.8 2
201.0821 55761.4 21
202.0663 23542.6 8
202.0903 3766.4 1
204.062 10885.3 4
204.082 3808.4 1
206.0648 22842.9 8
208.0572 10472.8 3
209.0709 15678.5 5
213.0824 7962.4 3
215.0611 4814.5 1
217.045 4904.2 1
217.0573 27044.5 10
219.0385 16314.5 6
219.0729 10458.2 3
220.0569 6189.4 2
220.0772 10915.9 4
221.0882 53319.3 20
222.0723 582205.4 221
223.0676 6701.9 2
224.068 62252.4 23
226.0375 4793.3 1
227.0437 6487.3 2
229.024 5610.6 2
229.0769 111554.2 42
231.0685 23909.8 9
232.0105 4924.9 1
232.0235 4030.5 1
233.0537 18645.9 7
234.0599 25293.7 9
235.0333 10242.6 3
235.0461 4575.8 1
235.0677 34800.2 13
237.048 10956.9 4
237.0636 57147.4 21
238.0473 51253.6 19
238.0713 13682.5 5
239.0791 49309.4 18
240.0292 4453.9 1
243.0933 10815.6 4
246.9956 4109.8 1
247.0332 24516.4 9
247.0486 17563.8 6
247.0683 15261.5 5
248.0752 9534.1 3
249.0832 452159.6 172
250.0671 523142.9 199
251.048 5863.3 2
251.0626 33440.9 12
251.0793 12149.2 4
252.0163 23754.2 9
252.0634 19970.7 7
253.0242 12014.2 4
253.0584 25983.7 9
255.0199 19095.5 7
255.038 10287.8 3
255.0501 10247.6 3
256.0041 13048.9 4
256.0948 6435.8 2
257.0352 15321.1 5
257.0545 11160.6 4
257.0714 134432.2 51
258.0067 14248.1 5
263.0088 6089.1 2
263.0245 6022.9 2
263.0625 67087 25
263.0787 6789.7 2
265.0582 495742.6 188
266.0317 10291.9 3
267.0402 27140.8 10
267.0741 14055.1 5
269.0893 415936.4 158
271.0149 29216.4 11
271.0691 81080.8 30
272.0223 37424.8 14
272.0691 157042.6 59
273.0301 13131.1 5
273.0475 5313.5 2
275.0262 269471 102
275.0437 58174.1 22
276.0336 404618.8 154
277.0606 39035 14
277.0778 292521.8 111
279.0395 7541.5 2
279.0741 23703.9 9
280.0112 56480.7 21
280.0399 5632.1 2
280.0582 11779.6 4
281.0361 4942.4 1
281.0543 12107.2 4
282.0609 17840.4 6
283.0148 78132.4 29
283.0686 30670.7 11
285.0645 720098.1 274
287.0095 4842 1
287.0457 66386.1 25
288.0298 118212.8 45
289.0253 9236.7 3
290.0131 5450.4 2
290.9844 16474.2 6
291.0207 95221.8 36
293.0547 23608 8
295.0344 35876.2 13
295.0514 7652 2
297.0672 84806.3 32
297.0843 1014833.1 386
298.0748 12057.2 4
299.0095 103030.1 39
300.0173 592256.4 225
300.0639 162624.4 61
302.013 7771.6 2
302.0516 11693.6 4
303.0208 1172918.8 447
304.0114 28565.4 10
305.0364 19199 7
305.0554 49085.5 18
306.0079 117707.6 44
307.0159 26174.8 9
307.0346 8814.5 3
307.0515 4791.9 1
308.0242 31629.4 12
309.0862 53611.2 20
310.0383 14614.8 5
311.0998 52799.1 20
314.033 98632.1 37
315.0408 503023.8 191
315.0946 41777.3 15
317.0908 710310.1 270
319.0157 480218.4 183
320.0704 11653.4 4
321.0314 15018.4 5
322.0578 119204.3 45
324.0176 27557.8 10
325.0614 271279.7 103
327.0406 12542.8 4
327.0579 107444.7 40
329.0919 19269.7 7
331.0356 15927.2 6
333.0518 14939.3 5
334.0389 109070.1 41
335.0469 2621264.2 999
337.0807 202200.6 77
342.0647 15785.1 6
345.0673 37784.5 14
355.0548 4341.7 1
357.0876 223120.2 85
377.094 1272131.6 484
397.1002 516869.9 196
//
