ACCESSION: MSBNK-LCSB-LU107004
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 60; 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 9534
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9533
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 24090497.25
MS$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$SPLASH: splash10-0imi-2093000000-cdfe50a7d98e7753ce12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.03
58.995 C2H3S+ 1 58.995 -0.05
60.0028 C2H4S+ 1 60.0028 0.17
61.0106 C2H5S+ 1 61.0106 -0.05
73.0648 C4H9O+ 1 73.0648 0.06
75.0263 C3H7S+ 2 75.0263 -0.26
76.0215 C2H6NS+ 1 76.0215 0
128.0621 C10H8+ 4 128.0621 0.33
129.0699 C10H9+ 4 129.0699 0.35
133.045 C9H6F+ 3 133.0448 1.84
136.9929 C6H3NOS+ 3 136.993 -0.33
146.0062 C8H4NS+ 5 146.0059 1.9
147.0606 C10H8F+ 5 147.0605 1.11
148.0214 F5H7NS+ 5 148.0214 -0.21
148.0561 C9H7FN+ 5 148.0557 2.89
153.0512 C9H7F2+ 5 153.051 0.94
154.0652 C11H8N+ 6 154.0651 0.48
155.0604 C10H7N2+ 5 155.0604 0.03
155.0729 C11H9N+ 5 155.073 -0.48
156.0809 C11H10N+ 6 156.0808 0.81
160.0556 C10H7FN+ 5 160.0557 -0.52
161.0168 C8H5N2S+ 6 161.0168 0.33
165.0511 C10H7F2+ 5 165.051 0.63
166.0122 C8H5FNS+ 5 166.0121 0.52
170.0212 C8H3F3N+ 6 170.0212 -0.24
172.0216 C10H6NS+ 6 172.0215 0.21
172.0761 C11H10NO+ 6 172.0757 2.13
173.0512 C10H6FN2+ 5 173.051 1.25
174.0715 C11H9FN+ 6 174.0714 0.63
175.0666 C10H8FN2+ 5 175.0666 0.14
175.079 C11H10FN+ 6 175.0792 -0.92
176.0312 C7H5F3NO+ 6 176.0318 -3.2
176.087 C11H11FN+ 6 176.087 -0.29
177.0514 C11H7F2+ 5 177.051 1.81
178.0121 C9H5FNS+ 5 178.0121 -0.09
178.0662 C10H9FNO+ 7 178.0663 -0.55
179.0417 C9H5F2N2+ 6 179.0415 0.92
180.062 C10H8F2N+ 6 180.0619 0.24
181.076 C12H9N2+ 6 181.076 0.11
183.0555 C11H7N2O+ 6 183.0553 1.36
184.0024 C8H4F2NS+ 5 184.0027 -1.51
184.0226 C8H7FNOS+ 6 184.0227 -0.26
184.0559 C12H7FN+ 6 184.0557 0.85
185.0714 C11H9N2O+ 6 185.0709 2.3
186.0183 C8H6F2NS+ 6 186.0184 -0.22
186.0589 C11H7FN2+ 6 186.0588 0.41
187.0667 C11H8FN2+ 6 187.0666 0.43
188.0508 C11H7FNO+ 7 188.0506 1.13
190.0464 C11H6F2N+ 6 190.0463 0.74
190.0665 C11H9FNO+ 7 190.0663 1.24
191.0075 C9H4FN2S+ 6 191.0074 0.82
191.0416 C10H5F2N2+ 6 191.0415 0.22
192.0277 C10H7FNS+ 6 192.0278 -0.52
192.0617 C11H8F2N+ 7 192.0619 -1.04
192.0819 C11H11FNO+ 8 192.0819 -0.16
193.0776 C10H10FN2O+ 7 193.0772 2.18
194.0072 C9H5FNOS+ 7 194.007 0.75
194.0776 C11H10F2N+ 7 194.0776 -0.12
195.0563 C9H8FN2O2+ 8 195.0564 -0.88
196.0569 C10H8F2NO+ 7 196.0568 0.06
198.0184 C9H6F2NS+ 7 198.0184 0.14
199.0325 C11H7N2S+ 7 199.0324 0.49
199.0479 C9H6F3N2+ 7 199.0478 0.67
201.0823 C12H10FN2+ 7 201.0823 0.04
201.9934 C8H3F3NS+ 7 201.9933 0.34
202.0665 C12H9FNO+ 7 202.0663 0.93
202.0899 C12H11FN2+ 7 202.0901 -0.69
203.0011 C8H4F3NS+ 8 203.0011 0.14
203.0618 C11H8FN2O+ 7 203.0615 1.34
204.0617 C12H8F2N+ 7 204.0619 -1.06
204.0821 C12H11FNO+ 7 204.0819 0.82
205.0234 C10H6FN2S+ 6 205.023 1.93
205.0572 C11H7F2N2+ 7 205.0572 -0.05
206.0651 C11H8F2N2+ 7 206.065 0.42
206.0975 C12H13FNO+ 8 206.0976 -0.24
207.0732 C11H9F2N2+ 7 207.0728 1.85
208.0025 C10H4F2NS+ 7 208.0027 -0.8
208.0567 C11H8F2NO+ 7 208.0568 -0.75
208.9978 C9H3F2N2S+ 6 208.998 -0.83
209.0709 C13H9N2O+ 7 209.0709 -0.26
210.0526 C11H7F3N+ 8 210.0525 0.53
211.0139 C9H5F2N2S+ 6 211.0136 1.4
211.0327 C12H7N2S+ 7 211.0324 1.12
211.0482 C10H6F3N2+ 7 211.0478 2.16
211.0678 C10H9F2N2O+ 7 211.0677 0.29
212.02 C6H4F4N2O2+ 6 212.0203 -1.66
213.0268 C9H4F3N2O+ 7 213.027 -1.06
213.0473 C9H7F2N2O2+ 9 213.047 1.17
214.0132 C9H6F2NOS+ 7 214.0133 -0.29
214.0541 C12H7FN2O+ 8 214.0537 1.76
214.989 C8H2F3N2S+ 6 214.9885 2.01
215.0077 C11H4FN2S+ 6 215.0074 1.73
215.0226 C9H3F4N2+ 7 215.0227 -0.51
215.0425 C9H6F3N2O+ 7 215.0427 -0.71
215.0615 C12H8FN2O+ 8 215.0615 0.14
215.0977 C13H12FN2+ 7 215.0979 -0.75
215.9968 C8H3F3N2S+ 8 215.9964 1.95
217.0226 C11H6FN2S+ 6 217.023 -1.96
217.0443 C11H9N2OS+ 7 217.043 5.86
217.0571 C12H7F2N2+ 7 217.0572 -0.17
217.0761 C15H9N2+ 8 217.076 0.26
218.0314 C11H7FN2S+ 6 218.0308 2.55
219.0384 C11H8FN2S+ 7 219.0387 -1.12
220.0229 C11H7FNOS+ 7 220.0227 1.01
220.0572 C12H8F2NO+ 8 220.0568 1.74
220.0779 C4H15F5NOS+ 8 220.0789 -4.39
221.0886 C12H11F2N2+ 8 221.0885 0.56
222.0725 C12H10F2NO+ 7 222.0725 0.06
223.0485 C8H7F4N2O+ 7 223.0489 -1.62
223.0678 C11H9F2N2O+ 8 223.0677 0.23
224.0213 C10H6F2N2S+ 7 224.0214 -0.4
224.0558 C11H7F3N2+ 9 224.0556 0.79
224.0682 C12H9F3N+ 8 224.0682 0.03
225.0053 C10H5F2NOS+ 8 225.0054 -0.55
225.0292 C10H7F2N2S+ 7 225.0293 -0.37
226.0369 C10H8F2N2S+ 7 226.0371 -0.95
226.9883 C9H2F3N2S+ 6 226.9885 -1.23
227.0089 C9H5F2N2OS+ 6 227.0085 1.74
227.0439 C7H7F4N2O2+ 7 227.0438 0.16
228.0085 C10H5F3NS+ 10 228.0089 -1.88
228.0635 C11H9F3NO+ 8 228.0631 1.84
229.023 C12H3F2N2O+ 7 229.0208 9.77
229.0582 C10H8F3N2O+ 7 229.0583 -0.66
229.0775 C13H10FN2O+ 9 229.0772 1.34
230.0121 C9H5F3N2S+ 8 230.012 0.59
230.045 C10H10F2NOS+ 7 230.0446 2.05
231.0023 C11H4FN2OS+ 8 231.0023 0.19
231.0387 C12H8FN2S+ 7 231.0387 0.22
231.0697 C8H13F4NS+ 9 231.0699 -1.08
232.0101 C11H5FN2OS+ 8 232.0101 -0.18
232.0233 C9H8F2NO2S+ 9 232.0238 -2.09
232.9795 C8HF4N2S+ 4 232.9791 1.73
233.0336 C9H5F4N2O+ 8 233.0333 1.31
233.0532 C9H8F3N2O2+ 8 233.0532 -0.18
233.0653 C10H13F2NOS+ 7 233.068 -11.78
233.0708 C10H13F2NOS+ 8 233.068 11.65
233.9997 C14F2N2+ 7 234.0024 -11.43
234.0601 C12H8F2N2O+ 8 234.0599 0.62
234.9956 C5H4F5N2OS+ 7 234.9959 -1.41
235.0134 C11H5F2N2S+ 7 235.0136 -0.7
235.0337 C11H8FN2OS+ 8 235.0336 0.42
235.0465 C12H10FNOS+ 8 235.0462 1.64
235.0677 C12H9F2N2O+ 8 235.0677 -0.07
236.9928 C10H3F2N2OS+ 6 236.9929 -0.16
237.0482 C14H9N2S+ 7 237.0481 0.65
237.0635 C12H8F3N2+ 9 237.0634 0.22
238.0356 C8H6F4N2O2+ 7 238.036 -1.63
238.0474 C12H7F3NO+ 8 238.0474 -0.11
239.0087 C10H5F2N2OS+ 7 239.0085 0.72
239.0437 C8H7F4N2O2+ 7 239.0438 -0.65
239.0791 C12H10F3N2+ 9 239.0791 0.33
240.0145 C10H3F3N2O2+ 8 240.0141 1.7
240.0289 C11H8F2NOS+ 8 240.0289 0.1
240.0428 C9H11F3O2S+ 7 240.0426 0.79
241.0238 C10H7F2N2OS+ 7 241.0242 -1.33
241.0381 C11H5F4N2+ 8 241.0383 -0.8
241.0582 C11H8F3N2O+ 8 241.0583 -0.41
242.0784 C12H11F3NO+ 7 242.0787 -1.47
242.9832 C9H2F3N2OS+ 4 242.9834 -1.06
243.0371 C10H6F3N2O2+ 8 243.0376 -2.08
243.0922 C14H12FN2O+ 8 243.0928 -2.36
243.9911 C9H3F3N2OS+ 6 243.9913 -0.84
244.0272 C10H7F3N2S+ 10 244.0277 -1.75
244.9992 C9H4F3N2OS+ 7 244.9991 0.37
246.0213 C10H3F5N2+ 8 246.0211 0.78
246.9955 C6H4F5N2OS+ 7 246.9959 -1.63
247.0153 C9H6F3N2OS+ 6 247.0147 2.08
247.0331 C12H8FN2OS+ 7 247.0336 -1.93
247.0488 C10H7F4N2O+ 8 247.0489 -0.43
247.0689 C10H10F3N2O2+ 8 247.0689 -0.11
248.0027 C9H4F4N2S+ 7 248.0026 0.48
248.0161 C7H7F5NOS+ 8 248.0163 -0.69
248.0761 C13H10F2N2O+ 8 248.0756 1.94
249.0835 C13H11F2N2O+ 8 249.0834 0.3
250.0203 C11H7FN2O2S+ 7 250.0207 -1.57
250.0676 C13H10F2NO2+ 9 250.0674 0.77
251.0086 C11H5F2N2OS+ 7 251.0085 0.46
251.0463 C9H10F3N2OS+ 7 251.046 1.16
251.0626 C12H9F2N2O2+ 8 251.0627 -0.23
251.0791 C13H10F3N2+ 9 251.0791 -0.03
252.0164 C11H6F2N2OS+ 7 252.0163 0.42
252.0634 C13H9F3NO+ 8 252.0631 1.1
253.001 C14F3N2+ 8 253.0008 0.66
253.0242 C11H7F2N2OS+ 7 253.0242 -0.05
253.0582 C12H8F3N2O+ 8 253.0583 -0.38
254.0265 C6H9F5NO2S+ 7 254.0269 -1.41
255.0198 C11H6F3N2S+ 10 255.0198 -0.01
255.0499 C12H8F3NO2+ 8 255.0502 -1.03
256.0037 C11H5F3NOS+ 7 256.0038 -0.51
256.0453 C14H10NO2S+ 7 256.0427 10.29
256.0949 C13H13F3NO+ 8 256.0944 2.18
256.9997 C10H4F3N2OS+ 6 256.9991 2.2
257.0194 C16H5N2S+ 8 257.0168 10.15
257.0542 C14H10FN2S+ 7 257.0543 -0.38
257.0712 C9H10F5N2O+ 8 257.0708 1.73
258.007 C10H5F3N2OS+ 7 258.0069 0.5
259.0148 C10H6F3N2OS+ 7 259.0147 0.1
259.0491 C11H7F4N2O+ 8 259.0489 0.9
259.0682 C14H9F2N2O+ 7 259.0677 1.78
260.0042 C15H4N2OS+ 7 260.0039 1.15
260.9937 C9H4F3N2O2S+ 6 260.994 -1.23
262.0366 C13H8F2N2S+ 8 262.0371 -1.82
262.9897 C9H3F4N2OS+ 6 262.9897 0.2
263.0086 C15H4FN2S+ 6 263.0074 4.61
263.0238 C15H4FN2O2+ 9 263.0251 -5.24
263.0627 C13H9F2N2O2+ 8 263.0627 0.01
263.0785 C11H15F2NO2S+ 9 263.0786 -0.4
264.988 C11H3F2N2O2S+ 6 264.9878 0.8
265.0441 C12H10FN2O2S+ 6 265.0442 -0.38
265.0585 C13H8F3N2O+ 8 265.0583 0.5
266.0318 C12H8F2N2OS+ 6 266.032 -0.65
267.0397 C12H9F2N2OS+ 6 267.0398 -0.35
267.0745 C13H10F3N2O+ 9 267.074 2.14
268.0238 C12H8F2NO2S+ 8 268.0238 -0.13
269.0189 C11H7F2N2O2S+ 6 269.0191 -0.5
269.0896 C13H12F3N2O+ 9 269.0896 -0.11
270.0416 C12H6F4N2O+ 8 270.0411 1.8
270.9797 C10H2F3N2O2S+ 6 270.9784 5.08
271.0148 C11H6F3N2OS+ 7 271.0147 0.21
271.0689 C12H10F3N2O2+ 8 271.0689 -0.04
271.9852 C13H2F2N2OS+ 5 271.985 0.59
272.0004 C11HF5N2O+ 8 272.0004 0.27
272.0223 C11H7F3N2OS+ 7 272.0226 -0.84
272.0694 C13H10F4NO+ 7 272.0693 0.47
273.0299 C11H8F3N2OS+ 7 273.0304 -1.77
273.0485 C9H10F5N2S+ 6 273.0479 2.16
275.0262 C11H7F4N2S+ 8 275.0261 0.38
276.0339 C11H8F4N2S+ 8 276.0339 0.12
277.0603 C14H11F2N2S+ 7 277.0606 -0.96
277.0784 C14H11F2N2O2+ 7 277.0783 0.26
279.0033 C12H5F2N2O2S+ 5 279.0034 -0.53
279.0396 C13H9F2N2OS+ 6 279.0398 -0.67
279.0737 C14H10F3N2O+ 7 279.074 -0.92
280.0112 C12H6F2N2O2S+ 5 280.0113 -0.35
281.0539 C16H10FN2S+ 7 281.0543 -1.34
282.0434 C13H9F3N2S+ 9 282.0433 0.3
282.061 C13H9F3N2O2+ 8 282.0611 -0.34
283.0149 C12H6F3N2OS+ 6 283.0147 0.5
283.0685 C13H10F3N2O2+ 8 283.0689 -1.35
284.9939 C11H4F3N2O2S+ 6 284.994 -0.51
285.0497 C15H10FN2OS+ 5 285.0492 1.77
285.0649 C13H9F4N2O+ 8 285.0646 1.36
287.0094 C11H6F3N2O2S+ 5 287.0097 -1
287.0457 C12H10F3N2OS+ 6 287.046 -1.24
288.0301 C12H9F3NO2S+ 6 288.0301 0.01
289.0255 C11H8F3N2O2S+ 6 289.0253 0.62
290.0136 C11H6F4N2OS+ 7 290.0131 1.41
290.9846 C10H3F4N2O2S+ 5 290.9846 0.14
291.0209 C11H7F4N2OS+ 7 291.021 -0.31
291.9924 C10H4F4N2O2S+ 6 291.9924 0.1
295.0342 C13H9F2N2O2S+ 5 295.0347 -1.81
295.0513 C14H10F3N2S+ 8 295.0511 0.63
297.0667 C14H12F3N2S+ 8 297.0668 -0.17
297.0844 C14H12F3N2O2+ 5 297.0845 -0.36
299.0098 C12H6F3N2O2S+ 4 299.0097 0.43
300.0176 C12H7F3N2O2S+ 4 300.0175 0.29
302.0135 C12H6F4N2OS+ 5 302.0131 1.22
302.0521 C15H11FN2O2S+ 3 302.052 0.47
303.0211 C12H7F4N2OS+ 5 303.021 0.27
304.0126 C14H6F2N2O2S+ 4 304.0113 4.53
305.0366 C12H9F4N2OS+ 5 305.0366 -0.2
306.0079 C11H6F4N2O2S+ 5 306.0081 -0.41
307.0163 C11H7F4N2O2S+ 5 307.0159 1.34
307.0339 C14H9F2N2O2S+ 3 307.0347 -2.78
307.0516 C15H10F3N2S+ 6 307.0511 1.56
308.0241 C11H8F4N2O2S+ 5 308.0237 1.4
309.0863 C15H15F2N2OS+ 4 309.0868 -1.58
310.0387 C14H9F3N2OS+ 4 310.0382 1.46
311.1004 C15H14F3N2O2+ 5 311.1002 0.52
314.033 C13H9F3N2O2S+ 4 314.0331 -0.42
315.0409 C13H10F3N2O2S+ 4 315.041 -0.26
317.0203 C15H7F2N2O2S+ 2 317.0191 3.78
317.0918 C14H13F4N2O2+ 4 317.0908 3.39
319.0159 C12H7F4N2O2S+ 3 319.0159 0.19
321.0312 C12H9F4N2O2S+ 3 321.0315 -1.03
322.0582 C15H12F2N2O2S+ 2 322.0582 0.13
324.0188 C14H7F3N2O2S+ 3 324.0175 3.94
325.0615 C15H12F3N2OS+ 3 325.0617 -0.46
327.0406 C14H10F3N2O2S+ 2 327.041 -1.15
327.0587 C12H12F5N2OS+ 3 327.0585 0.73
331.036 C16H9F2N2O2S+ 2 331.0347 3.95
333.0516 C16H11F2N2O2S+ 2 333.0504 3.58
335.0472 C13H11F4N2O2S+ 3 335.0472 0.16
337.0814 C16H15F2N2O2S+ 2 337.0817 -0.94
357.0898 C16H16F3N2O2S+ 2 357.0879 5.22
377.0939 C16H17F4N2O2S+ 1 377.0941 -0.61
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
53.0022 12819.3 6
58.995 65446 31
60.0028 66715.6 32
61.0106 2044463.4 999
73.0648 30120.4 14
75.0263 39055.3 19
76.0215 52851.9 25
128.0621 13951.5 6
129.0699 51889.4 25
133.045 9626.3 4
136.9929 12192.5 5
146.0062 6554.8 3
147.0606 17683.7 8
148.0214 4175.1 2
148.0561 5452.1 2
153.0512 6452.3 3
154.0652 36207.1 17
155.0604 11512.9 5
155.0729 26590.7 12
156.0809 5592.4 2
160.0556 8895.5 4
161.0168 4433.4 2
165.0511 7906.1 3
166.0122 9535.5 4
170.0212 4618.6 2
172.0216 11548.5 5
172.0761 4835.9 2
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//
