ACCESSION: MSBNK-Eawag-EQ305204
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0wp0-1096000000-cfc83b8c1f42ad2d3b96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 -0.13
60.0028 C2H4S+ 1 60.0028 -0.88
61.0106 C2H5S+ 1 61.0106 -0.78
73.0647 C4H9O+ 1 73.0648 -1.8
75.0262 C3H7S+ 1 75.0263 -1.83
76.0215 C2H6NS+ 1 76.0215 -0.88
129.0697 C10H9+ 2 129.0699 -1.68
154.0649 C11H8N+ 1 154.0651 -1.46
155.06 C2H8F5N2+ 2 155.0602 -1.13
155.0725 C11H9N+ 1 155.073 -3.04
158.0397 C7H10O2S+ 2 158.0396 0.62
172.021 C2H7F5NS+ 3 172.0214 -2.02
174.0709 C8H14O2S+ 2 174.0709 0.05
181.0753 C4H10F5N2+ 2 181.0759 -3.01
186.0583 C8H12NO2S+ 2 186.0583 -0.3
192.0277 C10H7FNS+ 1 192.0278 -0.18
192.0816 C11H11FNO+ 2 192.0819 -1.66
194.0773 C8H15FO2S+ 2 194.0771 0.82
198.0179 C6H4F4NO2+ 2 198.0173 3.04
199.0466 C6H11F2NO2S+ 2 199.0473 -3.76
199.086 C4H12F5N2O+ 3 199.0864 -2.16
201.0818 C9H15NO2S+ 2 201.0818 -0.2
202.0657 C12H9FNO+ 3 202.0663 -2.81
203.0615 C11H8FN2O+ 1 203.0615 -0.18
203.074 C12H10FNO+ 1 203.0741 -0.56
204.0613 C9H13FO2S+ 3 204.0615 -0.93
205.0228 C10H6FN2S+ 2 205.023 -0.95
207.0727 C11H9F2N2+ 2 207.0728 -0.49
208.0567 C11H8F2NO+ 2 208.0568 -0.66
209.0703 C8H9F4N2+ 3 209.0696 3.07
210.0521 C8H12F2O2S+ 2 210.0521 0.01
211.0135 C6H3F4N2O2+ 2 211.0125 4.8
211.0318 C4H8F5N2S+ 3 211.0323 -2.07
215.061 C12H8FN2O+ 3 215.0615 -2.59
217.0569 C9H12FNO2S+ 2 217.0567 0.83
218.0644 C9H13FNO2S+ 3 218.0646 -0.48
219.038 C8H6F3N2O2+ 2 219.0376 1.92
220.0576 C12H8F2NO+ 2 220.0568 3.29
220.0766 C12H11FNO2+ 3 220.0768 -1.2
221.088 C9H16FNO2S+ 3 221.088 -0.27
222.0721 C12H10F2NO+ 2 222.0725 -1.65
223.0676 C11H9F2N2O+ 2 223.0677 -0.65
224.0208 C7H4F4N2O2+ 2 224.0203 1.96
224.0678 C9H14F2O2S+ 2 224.0677 0.32
225.0286 C7H5F4N2O2+ 2 225.0282 1.88
226.0125 C13H5FNS+ 2 226.0121 1.48
226.0365 C7H6F4N2O2+ 2 226.036 2.07
228.063 C14H8F2N+ 2 228.0619 4.81
229.0227 C12H6FN2S+ 2 229.023 -1.41
229.0769 C13H10FN2O+ 3 229.0772 -1.3
229.9873 C12H2F2NS+ 2 229.9871 0.94
230.0121 C14H2N2O2+ 3 230.0111 4.4
230.0438 C10H10F2NOS+ 2 230.0446 -3.34
231.0686 C13H10FNO2+ 3 231.069 -1.94
232.0101 C11H5FN2OS+ 3 232.0101 -0.01
234.0597 C12H8F2N2O+ 2 234.0599 -1.11
235.0131 C11H5F2N2S+ 2 235.0136 -2.18
235.0333 C11H8FN2OS+ 3 235.0336 -1.23
235.0675 C12H9F2N2O+ 2 235.0677 -1.22
236.9924 C10H3F2N2OS+ 2 236.9929 -1.76
237.0628 C9H13F2NO2S+ 3 237.063 -0.66
238.0368 C8H6F4N2O2+ 2 238.036 3.35
238.0467 C15H6F2N+ 3 238.0463 1.63
238.0712 C12H9F3N2+ 3 238.0712 0.02
239.0438 C8H7F4N2O2+ 3 239.0438 -0.07
239.0785 C9H15F2NO2S+ 3 239.0786 -0.58
240.0293 C11H8F2NOS+ 3 240.0289 1.72
241.023 C13H6FN2S+ 3 241.023 -0.18
242.0477 C16H6N2O+ 3 242.0475 0.77
242.0783 C12H11F3NO+ 3 242.0787 -1.71
242.9814 C12HF2N2S+ 1 242.9823 -3.88
244.027 C15H4N2O2+ 3 244.0267 1.07
245.0526 C13H7F2N2O+ 2 245.0521 1.98
246.9945 C9H3F4N2S+ 2 246.9948 -1.21
247.0328 C15H7N2S+ 3 247.0324 1.47
247.0473 C13H6F3N2+ 3 247.0478 -2.02
247.0687 C10H10F3N2O2+ 2 247.0689 -0.8
248.0021 C14HFN2O2+ 2 248.0017 1.87
249.0829 C13H11F2N2O+ 3 249.0834 -1.91
250.0199 C14H6N2OS+ 3 250.0195 1.46
250.0671 C13H10F2NO2+ 3 250.0674 -1.13
251.0085 C11H5F2N2OS+ 3 251.0085 -0.15
251.0623 C12H9F2N2O2+ 2 251.0627 -1.63
251.0787 C10H15F2NO2S+ 3 251.0786 0.45
252.0158 C11H6F2N2OS+ 2 252.0163 -2.23
252.0623 C16H8F2N+ 3 252.0619 1.62
252.9995 C11H5F2NO2S+ 2 253.0004 -3.47
253.0232 C14H6FN2S+ 2 253.023 0.78
253.0581 C12H8F3N2O+ 2 253.0583 -1.04
255.0193 C16H3N2O2+ 3 255.0189 1.51
255.0368 C14H5F2N2O+ 2 255.0364 1.35
255.0492 C15H7F2NO+ 2 255.049 0.82
256.0037 C11H5F3NOS+ 2 256.0038 -0.61
256.0272 C16H4N2O2+ 3 256.0267 1.84
256.0573 C15H8F2NO+ 2 256.0568 1.89
257.034 C8H6F5N2O2+ 3 257.0344 -1.54
257.056 C11H11F2N2OS+ 3 257.0555 2
257.0708 C9H10F5N2O+ 3 257.0708 0.15
258.0066 C10H5F3N2OS+ 2 258.0069 -1.28
259.0143 C10H6F3N2OS+ 2 259.0147 -1.87
260.0041 C15H4N2OS+ 3 260.0039 0.67
261.0837 C14H11F2N2O+ 2 261.0834 1.01
262.0542 C16H7FN2O+ 2 262.0537 2.05
262.9891 C9H3F4N2OS+ 2 262.9897 -2.06
263.0626 C16H8FN2O+ 4 263.0615 4.15
263.0986 C14H13F2N2O+ 2 263.099 -1.81
265.0448 C12H10FN2O2S+ 1 265.0442 2.48
265.0579 C13H8F3N2O+ 3 265.0583 -1.71
266.0319 C15H7FN2S+ 3 266.0308 4.06
267.0387 C15H8FN2S+ 3 267.0387 0.17
267.0734 C13H10F3N2O+ 3 267.074 -2.26
268.0231 C15H7FNOS+ 3 268.0227 1.53
268.0375 C13H6F4NO+ 3 268.038 -2.03
269.0186 C11H7F2N2O2S+ 2 269.0191 -1.9
269.0892 C13H12F3N2O+ 3 269.0896 -1.61
270.0402 C15H5F3N2+ 3 270.0399 1.13
271.0142 C11H6F3N2OS+ 2 271.0147 -1.9
271.0683 C12H10F3N2O2+ 2 271.0689 -2.06
271.9858 C10H3F3N2O2S+ 2 271.9862 -1.34
272.0221 C11H7F3N2OS+ 2 272.0226 -1.62
272.0691 C13H10F4NO+ 3 272.0693 -0.75
274.0175 C16H3FN2O2+ 2 274.0173 0.7
274.0562 C9H11F5N2S+ 3 274.0558 1.53
275.0257 C11H7F4N2S+ 2 275.0261 -1.27
277.0599 C11H9F4N2O2+ 2 277.0595 1.46
277.0777 C14H11F2N2O2+ 1 277.0783 -2.28
279.0736 C14H10F3N2O+ 2 279.074 -1.48
280.0109 C15H5FN2OS+ 2 280.0101 2.99
280.041 C14H9F3NS+ 2 280.0402 2.78
281.0541 C16H10FN2S+ 3 281.0543 -0.73
282.0435 C13H9F3N2S+ 3 282.0433 0.8
282.06 C16H8F2N2O+ 2 282.0599 0.14
283.0144 C12H6F3N2OS+ 2 283.0147 -1.25
283.0307 C15H5F2N2O2+ 1 283.0314 -2.33
283.068 C16H9F2N2O+ 2 283.0677 0.93
283.1046 C14H14F3N2O+ 2 283.1053 -2.45
285.0494 C15H10FN2OS+ 2 285.0492 0.74
285.064 C16H8F3N2+ 3 285.0634 1.97
287.0449 C15H9F2N2S+ 3 287.0449 -0.11
288.0296 C12H9F3NO2S+ 3 288.0301 -1.53
289.0241 C14H7F2N2OS+ 2 289.0242 -0.3
290.9836 C13H2F3N2OS+ 3 290.9834 0.57
291.0204 C14H6F3N2S+ 2 291.0198 1.89
291.9932 C10H4F4N2O2S+ 2 291.9924 2.87
293.0544 C14H8F3N2O2+ 2 293.0532 4.13
295.0336 C16H8FN2OS+ 3 295.0336 -0.03
295.0697 C14H13F2N2OS+ 2 295.0711 -4.7
297.0665 C14H12F3N2S+ 3 297.0668 -0.88
297.0839 C14H12F3N2O2+ 1 297.0845 -2.18
299.0092 C12H6F3N2O2S+ 2 299.0097 -1.57
300.017 C12H7F3N2O2S+ 2 300.0175 -1.65
303.0205 C12H7F4N2OS+ 2 303.021 -1.69
304.0119 C14H6F2N2O2S+ 1 304.0113 2.15
305.0356 C12H9F4N2OS+ 3 305.0366 -3.19
305.0547 C15H11F2N2OS+ 2 305.0555 -2.42
306.0074 C14H5F3N2OS+ 2 306.0069 1.47
307.0153 C14H6F3N2OS+ 2 307.0147 1.81
307.0328 C12H8F5N2S+ 1 307.0323 1.57
307.0502 C12H8F5N2O2+ 3 307.05 0.37
309.0854 C15H15F2N2OS+ 2 309.0868 -4.26
311.0995 C15H14F3N2O2+ 1 311.1002 -2.18
314.0324 C16H8F2N2OS+ 2 314.032 1.4
315.0405 C13H10F3N2O2S+ 2 315.041 -1.55
317.0902 C14H13F4N2O2+ 1 317.0908 -1.82
319.0154 C12H7F4N2O2S+ 2 319.0159 -1.5
321.0303 C15H8F3N2OS+ 2 321.0304 -0.39
322.0582 C15H12F2N2O2S+ 1 322.0582 -0.14
324.0177 C14H7F3N2O2S+ 1 324.0175 0.63
325.0616 C15H12F3N2OS+ 2 325.0617 -0.17
327.0392 C14H7F4N2O3+ 1 327.0387 1.49
327.0568 C15H11F4N2S+ 1 327.0574 -1.77
333.0501 C16H11F2N2O2S+ 1 333.0504 -0.75
334.0387 C16H9F3N2OS+ 2 334.0382 1.44
335.0466 C13H11F4N2O2S+ 2 335.0472 -1.64
337.0813 C16H15F2N2O2S+ 1 337.0817 -1.13
345.0682 C15H13F4N2OS+ 2 345.0679 0.86
357.0871 C16H16F3N2O2S+ 1 357.0879 -2.27
377.0935 C16H17F4N2O2S+ 1 377.0941 -1.69
397.0991 C16H18F5N2O2S+ 1 397.1004 -3.11
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
58.995 2446081.2 26
60.0028 1720324.4 18
61.0106 82403447.8 891
73.0647 783136.6 8
75.0262 3453983.8 37
76.0215 2224085.8 24
129.0697 894923.6 9
154.0649 422431.8 4
155.06 446102 4
155.0725 477692 5
158.0397 478861.5 5
172.021 465581.7 5
174.0709 3125477.5 33
181.0753 545442.5 5
186.0583 707536.3 7
192.0277 450905.8 4
192.0816 6019604.9 65
194.0773 545297.5 5
198.0179 402421.9 4
199.0466 560104.1 6
199.086 491692.4 5
201.0818 4309712.6 46
202.0657 2493970.9 26
203.0615 496474.4 5
203.074 416029.1 4
204.0613 603731.5 6
205.0228 432138.5 4
206.0649 3341660.02 36
207.0727 487681.6 5
208.0567 603169.7 6
209.0703 615835.9 6
210.0521 1719663.9 18
211.0135 555747.1 6
211.0318 353083.3 3
215.061 748662.8 8
217.0569 2609900.2 28
218.0644 428578.1 4
219.038 2509691.3 27
220.0576 421753.9 4
220.0766 449628.9 4
221.088 5424142.6 58
222.0721 25793983.8 278
223.0676 1516045.7 16
224.0208 393981.7 4
224.0678 4997041 54
225.0286 1843119.1 19
226.0125 375743.3 4
226.0365 683233.8 7
228.063 457943.4 4
229.0227 763746.8 8
229.0769 6035098.3 65
229.9873 425357.6 4
230.0121 1171189.2 12
230.0438 650928.5 7
231.0686 555972 6
232.0101 546271 5
234.0597 3270539.7 35
235.0131 1869493.2 20
235.0333 880705.3 9
235.0675 3459700 37
236.9924 1056037.1 11
237.0628 4058308.2 43
238.0368 444930.8 4
238.0467 3462549.8 37
238.0712 568773.9 6
239.0438 2239313.1 24
239.0785 1532785.2 16
240.0293 373452.1 4
241.023 670567.9 7
242.0477 1051194.4 11
242.0783 2615622.4 28
242.9814 485960.6 5
244.027 748222.3 8
245.0526 2721735 29
246.9945 655742.8 7
247.0328 3632781.3 39
247.0473 1021108.5 11
247.0687 675374.2 7
248.0021 1538706.4 16
249.0829 21775272.7 235
250.0199 795737.6 8
250.0671 13216586.9 142
251.0085 462327.1 5
251.0623 4056710.3 43
251.0787 1524819.1 16
252.0158 3460365.4 37
252.0623 624815.8 6
252.9995 567450.6 6
253.0232 3088993.6 33
253.0581 2313432.4 25
255.0193 5978709.9 64
255.0368 809600.4 8
255.0492 649382.9 7
256.0037 5022799.3 54
256.0272 812530.3 8
256.0573 2960310.8 32
257.034 560946.2 6
257.056 535875.1 5
257.0708 3420250 36
258.0066 4794344.4 51
259.0143 897212.5 9
260.0041 664769.3 7
261.0837 524653.8 5
262.0542 666261.2 7
262.9891 1547102.4 16
263.0626 2935782.6 31
263.0986 783128.2 8
265.0448 1148410.8 12
265.0579 21954101.5 237
266.0319 482729.9 5
267.0387 2826773.4 30
267.0734 681529.6 7
268.0231 1860256.3 20
268.0375 880699 9
269.0186 1063919.9 11
269.0892 18814914.1 203
270.0402 527508.2 5
271.0142 9926754.9 107
271.0683 7848520.3 84
271.9858 1642915.4 17
272.0221 10287906 111
272.0691 4709448.4 50
274.0175 613933.9 6
274.0562 534312.3 5
275.0257 49233323.6 532
276.0334 47269832.76 511
277.0599 1874342.7 20
277.0777 6625804.9 71
279.0736 832493.7 9
280.0109 6751019.3 73
280.041 528194.6 5
281.0541 458410.8 4
282.0435 743437.3 8
282.06 472177.9 5
283.0144 9043508 97
283.0307 793942.7 8
283.068 563846.7 6
283.1046 787056.3 8
285.0494 4027652.9 43
285.064 18938596.7 204
287.0449 5107099.4 55
288.0296 12600146.6 136
289.0241 2170227.9 23
290.9836 4712562.2 50
291.0204 3758561.5 40
291.9932 480375.3 5
293.0544 2904726.2 31
295.0336 1676928.7 18
295.0697 460110.7 4
297.0665 2118710.7 22
297.0839 22692965.5 245
299.0092 18077032.6 195
300.017 54349888.8 587
303.0205 87731236.5 948
304.0119 1774628.1 19
305.0356 1398982.9 15
305.0547 2479570.9 26
306.0074 6853051.2 74
307.0153 1771961.8 19
307.0328 521391.2 5
307.0502 598028.3 6
309.0854 738547.9 7
311.0995 1477054.3 15
314.0324 4092212.6 44
315.0405 25219111.8 272
317.0902 9554780.5 103
319.0154 58308884.1 630
321.0303 417853 4
322.0582 4291145.2 46
324.0177 1473634.7 15
325.0616 5878233.2 63
327.0392 1361331.5 14
327.0568 6003828.7 64
333.0501 678816.7 7
334.0387 2352137.2 25
335.0466 92369687.3 999
337.0813 3875558.4 41
345.0682 527220.2 5
357.0871 2418102 26
377.0935 13486520.1 145
397.0991 2518805.1 27
//
