ACCESSION: MSBNK-Eawag-EQ305206
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3052
CH$NAME: Thiazopyr
CH$NAME: 2-(difluoromethyl)-4-isobutyl-5-(2-thiazolin-2-yl)-6-(trifluoromethyl)nicotinic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17F5N2O2S
CH$EXACT_MASS: 396.09309
CH$SMILES: FC(F)c2nc(c(C/1=N/CCS\1)c(c2C(=O)OC)CC(C)C)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$LINK: CHEMSPIDER
82873
CH$LINK: COMPTOX
DTXSID1032488
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 397.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0203-1290000000-0fed23625ce8f10e72c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.31
60.0027 C2H4S+ 1 60.0028 -1.38
61.0106 C2H5S+ 1 61.0106 -1.11
62.9699 CFS+ 1 62.9699 -0.41
68.9792 C3HS+ 1 68.9793 -2.86
73.0646 C4H9O+ 1 73.0648 -2.34
76.0213 C2H6NS+ 1 76.0215 -2.98
114.0336 C8H4N+ 1 114.0338 -1.98
115.0537 CH11N2O2S+ 2 115.0536 1.35
128.0492 C9H6N+ 1 128.0495 -1.84
128.0618 C10H8+ 2 128.0621 -1.65
129.0696 C10H9+ 2 129.0699 -2.14
134.0398 C5H10O2S+ 2 134.0396 1.25
136.9925 C6H3NOS+ 1 136.993 -3.55
139.0006 C7H4FS+ 2 139.0012 -4.5
140.0493 C10H6N+ 1 140.0495 -1.25
145.0645 C10H9O+ 1 145.0648 -1.94
146.0056 F5H5NS+ 2 146.0057 -1.15
146.052 C10H7F+ 2 146.0526 -4.04
147.0599 C2H12FN2O2S+ 2 147.0598 0.73
148.0554 C6H12O2S+ 2 148.0553 1.07
151.9959 C4HF3NO2+ 2 151.9954 3.29
152.0303 C5H9FO2S+ 2 152.0302 0.79
152.0495 C11H6N+ 2 152.0495 -0.1
153.0041 C7H4FNS+ 1 153.0043 -1.17
154.0649 C11H8N+ 1 154.0651 -1.79
155.0601 C2H8F5N2+ 2 155.0602 -0.62
155.0724 C11H9N+ 1 155.073 -3.42
156.0677 C10H8N2+ 1 156.0682 -3.33
156.9916 C7H3F2S+ 1 156.9918 -1.11
158.0208 C4H8F2O2S+ 2 158.0208 0.07
158.0395 C7H10O2S+ 2 158.0396 -0.71
159.0347 C6H9NO2S+ 2 159.0349 -1.14
159.0474 C7H11O2S+ 2 159.0474 -0.3
160.0557 C10H7FN+ 2 160.0557 -0.34
161.0505 C6H11NO2S+ 2 161.0505 -0.13
163.9956 C5HF3NO2+ 1 163.9954 1.47
164.9914 C7H2FN2S+ 2 164.9917 -1.78
165.0253 C5H8FNO2S+ 2 165.0254 -0.78
166.0117 C8H5FNS+ 2 166.0121 -2.44
167.0608 C11H7N2+ 3 167.0604 2.67
168.0051 C5H6F2O2S+ 2 168.0051 -0.29
170.0063 C10H4NS+ 3 170.0059 2.2
170.0209 C5H8F2O2S+ 2 170.0208 0.77
170.0597 C11H8NO+ 1 170.06 -2.06
172.0209 C2H7F5NS+ 3 172.0214 -2.66
172.0551 C8H12O2S+ 2 172.0553 -1.12
173.0166 CH6F5N2S+ 2 173.0166 -0.15
173.0504 C7H11NO2S+ 2 173.0505 -0.58
173.0702 C10H9N2O+ 2 173.0709 -4.27
174.0588 C10H7FN2+ 2 174.0588 -0.05
174.0709 C8H14O2S+ 2 174.0709 0.05
175.0662 C7H13NO2S+ 2 175.0662 0.45
175.0786 C8H15O2S+ 2 175.0787 -0.73
177.0036 C6H2F3NO2+ 2 177.0032 2.12
177.0449 C12H5N2+ 2 177.0447 1.05
177.9989 C8H3FN2S+ 2 177.9995 -3.81
178.0115 C6H3F3NO2+ 2 178.011 2.59
178.0656 C13H8N+ 3 178.0651 2.55
179.0067 C5H2F3N2O2+ 2 179.0063 2.24
179.0409 C6H10FNO2S+ 2 179.0411 -1.11
179.0535 C7H12FO2S+ 2 179.0537 -0.92
180.0614 C7H13FO2S+ 2 180.0615 -0.72
181.0755 C4H10F5N2+ 2 181.0759 -1.8
182.0076 C5H6F2NO2S+ 2 182.0082 -3.2
182.0406 C9H6F2NO+ 2 182.0412 -3
183.055 C3H8F5N2O+ 2 183.0551 -0.82
184.0023 C8H4F2NS+ 2 184.0027 -2.08
184.0227 C8H7FNOS+ 1 184.0227 0.22
184.0433 C11H5FN2+ 2 184.0431 1.1
184.0554 C9H12O2S+ 2 184.0553 0.8
185.0166 C2H6F5N2S+ 3 185.0166 -0.09
185.0308 C5H9F2NO2S+ 2 185.0317 -4.74
186.0179 C5H4F4NO2+ 2 186.0173 3.51
186.0584 C8H12NO2S+ 2 186.0583 0.61
187.0315 C7H5F2N2O2+ 2 187.0314 0.59
187.0659 C8H13NO2S+ 2 187.0662 -1.24
187.9965 C10H3FNS+ 1 187.9965 0.29
188.0503 C11H7FNO+ 2 188.0506 -1.69
189.0378 C8H10FO2S+ 3 189.038 -1.24
189.0467 C7H7F2N2O2+ 2 189.047 -1.64
190.0117 C7H3F3NO2+ 2 190.011 3.63
190.0458 C8H11FO2S+ 2 190.0458 0
191.0072 C9H4FN2S+ 2 191.0074 -1.01
191.0409 C7H10FNO2S+ 2 191.0411 -0.94
192.014 C6H3F3N2O2+ 1 192.0141 -0.59
192.0276 C10H7FNS+ 2 192.0278 -1.07
192.0482 C10H10NOS+ 2 192.0478 2.44
192.061 C8H13FO2S+ 3 192.0615 -2.4
193.021 C6H4F3N2O2+ 2 193.0219 -4.71
193.0763 C13H9N2+ 3 193.076 1.43
194.0773 C8H15FO2S+ 2 194.0771 0.72
195.0018 C8H4FN2OS+ 3 195.0023 -2.35
195.016 C6H7F2NO2S+ 2 195.016 0.01
195.9897 C8H2F2N2S+ 2 195.9901 -2.23
196.0023 C9H4F2NS+ 2 196.0027 -2.11
196.9973 C5HF4N2O2+ 2 196.9969 1.95
197.0098 C6H3F4NO2+ 2 197.0094 1.71
197.0511 C12H6FN2+ 3 197.051 0.85
198.0057 C8H4F2N2S+ 2 198.0058 -0.54
198.018 C6H4F4NO2+ 2 198.0173 3.55
199.047 C6H11F2NO2S+ 3 199.0473 -1.59
199.0661 C9H13NO2S+ 2 199.0662 -0.46
199.0859 C4H12F5N2O+ 3 199.0864 -2.61
200.0737 C9H14NO2S+ 3 200.074 -1.53
201.082 C9H15NO2S+ 2 201.0818 0.89
201.9927 C13NO2+ 3 201.9924 1.91
202.0658 C12H9FNO+ 3 202.0663 -2.42
202.9999 C5H2F5NO2+ 3 203 -0.74
203.0417 C11H5F2N2+ 3 203.0415 0.78
203.061 C11H8FN2O+ 3 203.0615 -2.65
204.0156 C10H5FN2S+ 2 204.0152 1.82
204.0288 C8H8F2NOS+ 2 204.0289 -0.68
204.0614 C9H13FO2S+ 2 204.0615 -0.54
204.9858 C12HN2S+ 3 204.9855 1.68
205.0229 C10H6FN2S+ 2 205.023 -0.7
205.0569 C8H12FNO2S+ 2 205.0567 0.64
206.0648 C8H13FNO2S+ 2 206.0646 1.05
207.0369 C10H5F2N2O+ 2 207.0364 2
207.0728 C11H9F2N2+ 2 207.0728 -0.39
207.9882 C6F4N2O2+ 1 207.989 -4.09
208.0025 C10H4F2NS+ 2 208.0027 -1.22
208.0565 C11H8F2NO+ 2 208.0568 -1.86
208.9976 C9H3F2N2S+ 2 208.998 -1.44
209.0434 C11H10FOS+ 2 209.0431 1.58
209.0524 C10H7F2N2O+ 2 209.0521 1.36
210.0056 C9H4F2N2S+ 2 210.0058 -0.8
210.0381 C10H9FNOS+ 2 210.0383 -1.14
210.052 C8H12F2O2S+ 3 210.0521 -0.47
211.0129 C6H3F4N2O2+ 2 211.0125 1.72
211.0326 C12H7N2S+ 3 211.0324 0.92
211.0469 C7H11F2NO2S+ 3 211.0473 -1.79
212.9929 C8H3F2N2OS+ 1 212.9929 0.25
213.0267 C9H4F3N2O+ 2 213.027 -1.29
213.0461 C9H7F2N2O2+ 2 213.047 -4.23
213.9929 C9H3F3NS+ 3 213.9933 -1.64
214.0128 C12H5FNS+ 2 214.0121 3.25
214.053 C12H7FN2O+ 3 214.0537 -3.14
214.9883 C8H2F3N2S+ 2 214.9885 -1.12
215.0079 C11H4FN2S+ 2 215.0074 2.68
215.0221 C6H8F3NO2S+ 3 215.0222 -0.77
215.0613 C12H8FN2O+ 2 215.0615 -0.83
215.9964 C8H3F3N2S+ 2 215.9964 0.16
216.0071 C9H2F4NO+ 3 216.0067 1.88
216.0285 C9H8F2NOS+ 2 216.0289 -1.89
217.0219 C8H4F3N2O2+ 2 217.0219 0.01
217.0569 C9H12FNO2S+ 2 217.0567 0.79
218.03 C8H5F3N2O2+ 2 218.0298 1.27
218.0646 C9H13FNO2S+ 2 218.0646 0.21
219.0372 C8H6F3N2O2+ 2 219.0376 -1.64
219.0724 C9H14FNO2S+ 2 219.0724 0.09
219.9837 C8H2F4NS+ 1 219.9839 -0.86
220.0227 C11H7FNOS+ 1 220.0227 -0.04
220.9912 C8H3F4NS+ 2 220.9917 -2.33
221.018 C10H6FN2OS+ 2 221.0179 0.28
221.0321 C11H4F3N2+ 2 221.0321 -0.18
221.0879 C9H16FNO2S+ 3 221.088 -0.45
222.0251 C13H6N2S+ 3 222.0246 2.07
222.9766 C12FN2S+ 2 222.9761 2.54
223.0133 C7H3F4N2O2+ 2 223.0125 3.33
223.0471 C8H11F2NO2S+ 3 223.0473 -0.93
223.067 C14H8FN2+ 3 223.0666 1.78
223.9848 C9H2F2N2OS+ 2 223.985 -1.26
223.997 C13H3FNS+ 2 223.9965 2.3
224.021 C10H6F2N2S+ 2 224.0214 -1.82
224.0674 C9H14F2O2S+ 3 224.0677 -1.42
224.9921 C12H2FN2S+ 2 224.9917 1.76
225.0289 C10H7F2N2S+ 2 225.0293 -1.52
225.0464 C13H6FN2O+ 2 225.0459 2.23
225.9802 C9HF3N2S+ 1 225.9807 -2.1
226.0127 C13H5FNS+ 2 226.0121 2.5
226.0357 C7H6F4N2O2+ 2 226.036 -1.25
226.9882 C9H2F3N2S+ 2 226.9885 -1.37
227.0082 C9H5F2N2OS+ 2 227.0085 -1.35
227.0426 C10H6F3N2O+ 2 227.0427 -0.28
227.9955 C9H3F3N2S+ 3 227.9964 -3.75
228.0083 C15H2NO2+ 3 228.008 1.08
229.004 C9H4F3N2S+ 3 229.0042 -0.7
229.0231 C12H6FN2S+ 3 229.023 0.11
229.0765 C16H9N2+ 4 229.076 2.16
229.9875 C12H2F2NS+ 2 229.9871 2.03
230.0116 C14H2N2O2+ 3 230.0111 2.18
230.0447 C10H10F2NOS+ 2 230.0446 0.79
231.0016 C11H4FN2OS+ 3 231.0023 -2.81
231.0374 C9H6F3N2O2+ 2 231.0376 -0.9
231.0534 C7H12F3NO2S+ 3 231.0535 -0.54
231.0717 C13H13NOS+ 4 231.0712 2.14
232.0242 C12H3F3N2+ 2 232.0243 -0.41
232.9785 C8HF4N2S+ 1 232.9791 -2.44
232.9987 C8H4F3N2OS+ 2 232.9991 -1.78
233.0327 C9H5F4N2O+ 3 233.0333 -2.45
233.0518 C12H7F2N2O+ 2 233.0521 -1.4
233.9982 C14HFNO2+ 2 233.9986 -1.72
234.0592 C15H7FN2+ 4 234.0588 1.97
234.9942 C13FN2O2+ 2 234.9938 1.61
235.0136 C11H5F2N2S+ 3 235.0136 -0.14
235.0328 C14H7N2S+ 3 235.0324 1.64
235.0479 C12H6F3N2+ 3 235.0478 0.77
235.0672 C12H9F2N2O+ 3 235.0677 -2.36
236.0203 C8H4F4N2O2+ 3 236.0203 -0.26
236.9925 C10H3F2N2OS+ 2 236.9929 -1.67
237.0282 C8H5F4N2O2+ 3 237.0282 0.01
237.0479 C6H10F5N2S+ 3 237.0479 -0.37
237.0624 C9H13F2NO2S+ 3 237.063 -2.31
238.0355 C8H6F4N2O2+ 2 238.036 -2.19
238.0471 C12H7F3NO+ 2 238.0474 -1.53
239.0428 C8H7F4N2O2+ 2 239.0438 -4.13
239.9952 C10F4N2O+ 4 239.9941 4.6
240.0138 C10H3F3N2O2+ 2 240.0141 -1.43
240.0282 C14H7FNS+ 2 240.0278 1.77
240.9873 C9H3F2N2O2S+ 2 240.9878 -2.12
241.0042 C10H4F3N2S+ 4 241.0042 0.08
241.0233 C13H6FN2S+ 2 241.023 1.02
241.0368 C11H9F2NOS+ 3 241.0367 0.24
242.0456 C11H6F4N2+ 3 242.0462 -2.2
242.9832 C12HF2N2S+ 2 242.9823 3.61
243.0195 C10H6F3N2S+ 3 243.0198 -1.36
243.9905 C12H2F2N2S+ 2 243.9901 1.45
244.0033 C13H4F2NS+ 2 244.0027 2.45
244.9984 C9H4F3N2OS+ 2 244.9991 -2.67
245.052 C13H7F2N2O+ 2 245.0521 -0.59
245.9871 C9H2F4N2S+ 3 245.9869 0.8
246.9942 C14FN2O2+ 2 246.9938 1.61
247.0324 C15H7N2S+ 4 247.0324 -0.18
247.0483 C13H6F3N2+ 3 247.0478 2.23
248.0024 C9H4F4N2S+ 2 248.0026 -0.58
248.015 C10H6F4NS+ 2 248.0152 -0.68
249.0105 C9H5F4N2S+ 4 249.0104 0.45
249.0275 C9H5F4N2O2+ 2 249.0282 -2.76
249.0829 C13H11F2N2O+ 3 249.0834 -1.99
250.02 C14H6N2OS+ 3 250.0195 2.02
251.008 C11H5F2N2OS+ 2 251.0085 -2.02
251.0627 C12H9F2N2O2+ 4 251.0627 0.32
252.0168 C11H6F2N2OS+ 2 252.0163 1.7
252.9878 C10H3F2N2O2S+ 2 252.9878 0
253.0004 C11H5F2NO2S+ 3 253.0004 0.29
253.0234 C14H6FN2S+ 2 253.023 1.41
253.0578 C12H8F3N2O+ 3 253.0583 -2.11
254.0109 C8H3F5N2O2+ 4 254.0109 0.04
255.0194 C11H6F3N2S+ 3 255.0198 -1.77
255.0373 C11H6F3N2O2+ 2 255.0376 -1.05
256.0034 C11H5F3NOS+ 2 256.0038 -1.86
256.0269 C16H4N2O2+ 3 256.0267 0.51
256.0444 C11H7F3N2O2+ 2 256.0454 -3.88
256.0576 C15H8F2NO+ 2 256.0568 2.79
256.9982 C10H4F3N2OS+ 2 256.9991 -3.44
257.0343 C8H6F5N2O2+ 4 257.0344 -0.45
258.0061 C13H4F2N2S+ 2 258.0058 1.25
259.0136 C13H5F2N2S+ 3 259.0136 0.15
259.0485 C11H7F4N2O+ 3 259.0489 -1.4
260.003 C7H5F5N2OS+ 3 260.0037 -2.75
260.9935 C9H4F3N2O2S+ 2 260.994 -1.95
261.0096 C15H2FN2O2+ 2 261.0095 0.57
261.0291 C13H7F2N2S+ 2 261.0293 -0.7
262.0178 C15H3FN2O2+ 2 262.0173 1.77
262.9897 C9H3F4N2OS+ 4 262.9897 0.03
263.997 C9H4F4N2OS+ 2 263.9975 -1.77
264.9871 C14H2FN2OS+ 2 264.9866 1.93
265.0586 C13H8F3N2O+ 2 265.0583 1.15
268.023 C15H7FNOS+ 3 268.0227 1.23
269.0186 C11H7F2N2O2S+ 2 269.0191 -1.71
270.9775 C13HF2N2OS+ 2 270.9772 0.97
271.0143 C11H6F3N2OS+ 2 271.0147 -1.79
271.9853 C13H2F2N2OS+ 3 271.985 0.77
271.9982 C11H5F3NO2S+ 3 271.9988 -1.95
272.0225 C11H7F3N2OS+ 3 272.0226 -0.4
272.9937 C10H4F3N2O2S+ 2 272.994 -0.95
273.0076 C11H2F5N2O+ 3 273.0082 -2.09
273.028 C11H5F4N2O2+ 3 273.0282 -0.57
274.0177 C16H3FN2O2+ 2 274.0173 1.29
275.0256 C16H4FN2O2+ 2 275.0251 1.59
276.0334 C16H5FN2O2+ 2 276.033 1.5
277.0044 C13H4F3N2S+ 3 277.0042 0.76
279.0031 C12H5F2N2O2S+ 2 279.0034 -1.29
280.0097 C15H5FN2OS+ 2 280.0101 -1.37
280.0388 C11H7F5NO2+ 3 280.0391 -1.09
283.0138 C15H5F2N2S+ 3 283.0136 0.77
285.0641 C16H8F3N2+ 3 285.0634 2.42
288.0294 C15H8F2NOS+ 3 288.0289 1.81
288.9882 C13H3F2N2O2S+ 1 288.9878 1.31
289.0242 C14H7F2N2OS+ 2 289.0242 0.29
290.9842 C10H3F4N2O2S+ 2 290.9846 -1.16
291.0204 C14H6F3N2S+ 2 291.0198 1.92
293.0527 C14H8F3N2O2+ 1 293.0532 -1.8
294.0074 C13H5F3N2OS+ 2 294.0069 1.7
299.0093 C12H6F3N2O2S+ 2 299.0097 -1.37
300.0168 C15H6F2N2OS+ 2 300.0163 1.39
303.0201 C15H6F3N2S+ 3 303.0198 0.79
317.0204 C15H7F2N2O2S+ 1 317.0191 4.03
319.0153 C12H7F4N2O2S+ 2 319.0159 -1.78
335.0472 C13H11F4N2O2S+ 2 335.0472 -0.05
PK$NUM_PEAK: 303
PK$PEAK: m/z int. rel.int.
58.9949 6643312.1 116
60.0027 7441199 130
61.0106 56782399.8 999
62.9699 680969.7 11
68.9792 419263.3 7
73.0646 333575.4 5
76.0213 644939 11
107.9712 637855.1586 11
114.0336 608335.3 10
115.0537 763223.4 13
128.0492 634072.9 11
128.0618 3851548.9 67
129.0696 2148899.7 37
133.0445 2935973.843 51
134.0398 547637.7 9
136.9925 622481.6 10
139.0006 1842602.2 32
140.0493 3091249.7 54
142.0649 857660.1079 15
145.0645 1626509.7 28
146.0056 3409016.1 59
146.052 518133.3 9
147.0599 2517504.5 44
148.0554 1597002.9 28
151.9959 701722.2 12
152.0303 758571.3 13
152.0495 467448.5 8
153.0041 682742.9 12
154.0649 7157480.1 125
155.0601 3695531.5 65
155.0724 1543332.5 27
156.0677 741193.5 13
156.9916 432127.6 7
158.0208 1404748 24
158.0395 1557402.6 27
159.0347 564039.9 9
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//
