ACCESSION: MSBNK-Eawag-EQ305205
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0h00-1192000000-c0c0828e6665fd6dd978
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 -0.94
68.9792 C3HS+ 1 68.9793 -1.85
73.0647 C4H9O+ 1 73.0648 -0.7
75.0262 C3H7S+ 1 75.0263 -1.7
76.0215 C2H6NS+ 1 76.0215 -1.27
122.0395 C4H10O2S+ 2 122.0396 -1.16
128.0621 C10H8+ 1 128.0621 0.14
129.0698 C10H9+ 2 129.0699 -0.83
136.9926 C6H3NOS+ 1 136.993 -2.89
145.0646 C10H9O+ 1 145.0648 -1.18
146.0058 F5H5NS+ 2 146.0057 0.15
147.0602 C10H8F+ 2 147.0605 -1.94
154.065 C11H8N+ 1 154.0651 -0.75
155.06 C2H8F5N2+ 2 155.0602 -1.52
155.0728 C11H9N+ 1 155.073 -0.71
160.0554 C10H7FN+ 2 160.0557 -1.9
161.0506 C6H11NO2S+ 2 161.0505 0.43
166.0118 C8H5FNS+ 2 166.0121 -1.72
170.0594 C11H8NO+ 2 170.06 -3.65
172.0212 C2H7F5NS+ 3 172.0214 -1.21
172.0553 C8H12O2S+ 2 172.0553 0.22
173.0165 CH6F5N2S+ 3 173.0166 -0.56
173.0505 C7H11NO2S+ 2 173.0505 0.05
173.0706 C10H9N2O+ 1 173.0709 -1.96
174.0711 C8H14O2S+ 2 174.0709 0.85
175.0788 C8H15O2S+ 2 175.0787 0.42
179.0535 C7H12FO2S+ 2 179.0537 -0.81
180.0613 C7H13FO2S+ 2 180.0615 -1.11
181.0565 C6H12FNO2S+ 3 181.0567 -1.49
181.0756 C4H10F5N2+ 2 181.0759 -1.63
183.0552 C3H8F5N2O+ 2 183.0551 0.16
184.0025 C8H4F2NS+ 2 184.0027 -1.21
184.0226 C8H7FNOS+ 1 184.0227 -0.43
184.0554 C9H12O2S+ 2 184.0553 1.02
185.0165 C2H6F5N2S+ 3 185.0166 -0.63
186.0179 C5H4F4NO2+ 2 186.0173 3.35
186.0584 C8H12NO2S+ 2 186.0583 0.5
187.0663 C8H13NO2S+ 2 187.0662 0.96
188.0504 C11H7FNO+ 2 188.0506 -1.43
189.0476 C7H7F2N2O2+ 3 189.047 3.12
191.0271 CH8F5N2OS+ 2 191.0272 -0.53
191.0411 C7H10FNO2S+ 2 191.0411 0.11
192.0274 C10H7FNS+ 2 192.0278 -1.69
192.0617 C8H13FO2S+ 2 192.0615 0.94
192.0815 C11H11FNO+ 3 192.0819 -1.92
193.0222 C6H4F3N2O2+ 2 193.0219 1.1
194.0064 C12H4NS+ 3 194.0059 2.6
194.0772 C8H15FO2S+ 2 194.0771 0.41
195.0161 C6H7F2NO2S+ 2 195.016 0.22
198.0054 C8H4F2N2S+ 2 198.0058 -1.9
198.0177 C6H4F4NO2+ 2 198.0173 2.13
199.0473 C6H11F2NO2S+ 2 199.0473 -0.14
199.0861 C4H12F5N2O+ 3 199.0864 -1.46
200.0741 C9H14NO2S+ 2 200.074 0.47
201.0819 C9H15NO2S+ 2 201.0818 0.34
201.9927 C13NO2+ 3 201.9924 1.86
202.0659 C12H9FNO+ 3 202.0663 -1.77
203.0004 C13HNO2+ 3 203.0002 1.28
203.0611 C11H8FN2O+ 3 203.0615 -1.91
203.0737 C12H10FNO+ 3 203.0741 -1.99
204.0148 C10H5FN2S+ 2 204.0152 -1.71
204.0272 C11H7FNS+ 2 204.0278 -2.87
204.0617 C9H13FO2S+ 2 204.0615 0.93
205.0229 C10H6FN2S+ 2 205.023 -0.8
206.0308 C10H7FN2S+ 2 206.0308 -0.38
206.0648 C8H13FNO2S+ 2 206.0646 1.1
207.0367 C10H5F2N2O+ 2 207.0364 1.37
207.0726 C8H14FNO2S+ 2 207.0724 0.82
207.9938 C11F4+ 3 207.9931 3.34
208.0019 C7H2F4NO2+ 2 208.0016 1.45
208.0564 C11H8F2NO+ 2 208.0568 -2.39
208.9975 C9H3F2N2S+ 2 208.998 -2.16
210.0057 C9H4F2N2S+ 2 210.0058 -0.22
210.0374 C13H8NS+ 3 210.0372 0.92
210.0522 C8H12F2O2S+ 2 210.0521 0.67
211.0129 C6H3F4N2O2+ 2 211.0125 1.82
211.0324 C12H7N2S+ 3 211.0324 -0.36
213.0265 C9H4F3N2O+ 2 213.027 -2.37
213.0472 C9H7F2N2O2+ 3 213.047 1.08
213.0817 C10H15NO2S+ 2 213.0818 -0.29
213.9932 C9H3F3NS+ 3 213.9933 -0.33
214.0128 C12H5FNS+ 2 214.0121 2.92
214.0534 C12H7FN2O+ 3 214.0537 -1.51
214.9879 C8H2F3N2S+ 2 214.9885 -3.16
215.0071 C11H4FN2S+ 2 215.0074 -1.37
215.0222 C6H8F3NO2S+ 2 215.0222 -0.17
215.0612 C12H8FN2O+ 3 215.0615 -1.62
215.0972 C10H17NO2S+ 2 215.0975 -1.21
215.996 C8H3F3N2S+ 3 215.9964 -1.41
217.057 C12H7F2N2+ 2 217.0572 -1.02
218.0305 C8H5F3N2O2+ 2 218.0298 3.38
218.0643 C9H13FNO2S+ 4 218.0646 -1.12
219.0379 C8H6F3N2O2+ 2 219.0376 1.47
219.0721 C9H14FNO2S+ 3 219.0724 -1.23
220.0223 C11H7FNOS+ 3 220.0227 -1.82
220.0571 C12H8F2NO+ 2 220.0568 1.06
220.0764 C12H11FNO2+ 3 220.0768 -2.01
221.0176 C10H6FN2OS+ 3 221.0179 -1.49
221.0316 C11H4F3N2+ 3 221.0321 -2.26
221.0881 C9H16FNO2S+ 2 221.088 0.36
222.0247 C13H6N2S+ 2 222.0246 0.13
222.0396 C8H10F2NO2S+ 2 222.0395 0.35
222.0721 C12H10F2NO+ 2 222.0725 -1.61
223.0128 C7H3F4N2O2+ 2 223.0125 1.45
223.0677 C11H9F2N2O+ 2 223.0677 -0.21
223.9842 C9H2F2N2OS+ 2 223.985 -3.58
223.9974 C10H4F2NOS+ 2 223.9976 -1.15
224.0209 C7H4F4N2O2+ 2 224.0203 2.36
224.0677 C9H14F2O2S+ 2 224.0677 0.18
225.0288 C10H7F2N2S+ 2 225.0293 -1.83
225.046 C13H6FN2O+ 2 225.0459 0.77
225.9802 C9HF3N2S+ 1 225.9807 -2.37
226.0131 C10H6F2NOS+ 2 226.0133 -0.87
226.0364 C7H6F4N2O2+ 2 226.036 1.81
226.9881 C9H2F3N2S+ 2 226.9885 -1.94
227.0085 C9H5F2N2OS+ 1 227.0085 0.01
227.0432 C10H6F3N2O+ 2 227.0427 2.14
227.9971 C9H3F3N2S+ 2 227.9964 3.22
228.0083 C15H2NO2+ 3 228.008 1.47
228.0619 C14H8F2N+ 2 228.0619 -0.23
229.0767 C13H10FN2O+ 3 229.0772 -1.87
230.0119 C14H2N2O2+ 3 230.0111 3.48
230.0446 C10H10F2NOS+ 2 230.0446 -0.03
231.0023 C11H4FN2OS+ 2 231.0023 0.14
231.0381 C9H6F3N2O2+ 2 231.0376 2.04
231.0713 C13H13NOS+ 3 231.0712 0.27
232.01 C11H5FN2OS+ 2 232.0101 -0.53
232.9791 C8HF4N2S+ 2 232.9791 0.01
232.9988 C8H4F3N2OS+ 2 232.9991 -1.39
233.0334 C9H5F4N2O+ 3 233.0333 0.81
233.0522 C12H7F2N2O+ 2 233.0521 0.4
233.9993 C14HFNO2+ 2 233.9986 3.28
234.0596 C12H8F2N2O+ 2 234.0599 -1.54
234.9948 C8H3F4N2S+ 3 234.9948 -0.04
235.0139 C11H5F2N2S+ 2 235.0136 1.14
235.0328 C14H7N2S+ 3 235.0324 1.68
235.0479 C12H6F3N2+ 3 235.0478 0.6
235.0673 C12H9F2N2O+ 3 235.0677 -2.07
236.9925 C10H3F2N2OS+ 2 236.9929 -1.67
237.0287 C8H5F4N2O2+ 2 237.0282 2.33
237.048 C14H9N2S+ 3 237.0481 -0.32
237.0631 C9H13F2NO2S+ 2 237.063 0.6
238.0468 C15H6F2N+ 3 238.0463 2.13
238.0703 C9H14F2NO2S+ 3 238.0708 -2.19
239.0084 C13H4FN2S+ 2 239.0074 4.21
239.0436 C8H7F4N2O2+ 2 239.0438 -1.03
239.0992 C12H13F2N2O+ 2 239.099 0.6
240.0284 C11H8F2NOS+ 2 240.0289 -2.12
240.988 C9H3F2N2O2S+ 1 240.9878 0.74
241.0048 C10H4F3N2S+ 2 241.0042 2.36
241.0236 C13H6FN2S+ 2 241.023 2.18
242.0103 C10H2F4N2O+ 3 242.0098 2.29
242.046 C11H6F4N2+ 2 242.0462 -0.84
242.9832 C12HF2N2S+ 2 242.9823 3.78
243.0194 C15H3N2O2+ 3 243.0189 1.88
243.0545 C11H7F4N2+ 4 243.054 2.07
243.0922 C14H12FN2O+ 3 243.0928 -2.42
243.9913 C9H3F3N2OS+ 3 243.9913 0.12
244.0029 C13H4F2NS+ 2 244.0027 0.64
244.0269 C15H4N2O2+ 3 244.0267 0.78
244.9994 C9H4F3N2OS+ 2 244.9991 1.37
245.0525 C13H7F2N2O+ 2 245.0521 1.53
245.9867 C9H2F4N2S+ 1 245.9869 -0.87
246.9941 C14FN2O2+ 2 246.9938 1.13
247.0325 C15H7N2S+ 4 247.0324 0.22
247.0482 C13H6F3N2+ 3 247.0478 1.78
247.0686 C10H10F3N2O2+ 2 247.0689 -1.25
248.0025 C9H4F4N2S+ 3 248.0026 -0.26
248.0154 C10H6F4NS+ 4 248.0152 1.17
249.011 C9H5F4N2S+ 3 249.0104 2.26
249.083 C13H11F2N2O+ 2 249.0834 -1.39
250.0199 C14H6N2OS+ 3 250.0195 1.66
250.0671 C13H10F2NO2+ 3 250.0674 -1.29
251.0082 C11H5F2N2OS+ 2 251.0085 -1.1
251.0624 C12H9F2N2O2+ 3 251.0627 -1.08
251.0783 C10H15F2NO2S+ 3 251.0786 -1.07
252.0162 C11H6F2N2OS+ 2 252.0163 -0.68
253.0003 C11H5F2NO2S+ 3 253.0004 -0.19
253.0234 C14H6FN2S+ 2 253.023 1.61
253.0581 C12H8F3N2O+ 2 253.0583 -1.04
253.9963 C10H4F2N2O2S+ 2 253.9956 2.85
254.0115 C16H2N2O2+ 3 254.0111 1.62
255.0194 C11H6F3N2S+ 3 255.0198 -1.53
255.037 C11H6F3N2O2+ 2 255.0376 -2.11
255.0493 C15H7F2NO+ 2 255.049 1.25
256.0031 C14H4F2NS+ 2 256.0027 1.43
256.0263 C8H5F5N2O2+ 3 256.0266 -1.13
256.0462 C11H7F3N2O2+ 2 256.0454 3.27
256.0567 C15H8F2NO+ 1 256.0568 -0.73
256.9996 C10H4F3N2OS+ 2 256.9991 1.89
257.0348 C16H5N2O2+ 3 257.0346 0.88
257.0546 C14H10FN2S+ 2 257.0543 1.15
257.0704 C9H10F5N2O+ 3 257.0708 -1.64
258.0066 C10H5F3N2OS+ 2 258.0069 -1.05
259.0145 C10H6F3N2OS+ 2 259.0147 -0.98
259.049 C11H7F4N2O+ 4 259.0489 0.26
260.0039 C15H4N2OS+ 4 260.0039 -0.1
260.9936 C9H4F3N2O2S+ 2 260.994 -1.49
261.0291 C13H7F2N2S+ 2 261.0293 -0.74
262.0177 C15H3FN2O2+ 2 262.0173 1.46
262.0528 C16H7FN2O+ 3 262.0537 -3.21
262.9894 C9H3F4N2OS+ 2 262.9897 -0.89
263.0085 C12H5F2N2OS+ 3 263.0085 0.09
263.0625 C16H8FN2O+ 4 263.0615 3.7
263.9975 C9H4F4N2OS+ 4 263.9975 0.2
264.9873 C11H3F2N2O2S+ 2 264.9878 -1.97
265.0446 C12H10FN2O2S+ 1 265.0442 1.69
265.0582 C13H8F3N2O+ 3 265.0583 -0.32
267.0387 C15H8FN2S+ 3 267.0387 -0.01
268.0232 C15H7FNOS+ 3 268.0227 2.05
269.0193 C11H7F2N2O2S+ 1 269.0191 0.92
269.0745 C15H13N2OS+ 3 269.0743 0.85
269.0886 C16H11F2N2+ 3 269.0885 0.63
270.9785 C10H2F3N2O2S+ 2 270.9784 0.33
271.0143 C11H6F3N2OS+ 2 271.0147 -1.72
271.0685 C12H10F3N2O2+ 2 271.0689 -1.36
271.9857 C10H3F3N2O2S+ 2 271.9862 -1.82
271.9987 C11H5F3NO2S+ 3 271.9988 -0.08
272.0221 C11H7F3N2OS+ 2 272.0226 -1.84
272.0686 C16H9F3N+ 3 272.0682 1.62
272.9935 C10H4F3N2O2S+ 2 272.994 -1.9
273.0291 C14H7F2N2S+ 3 273.0293 -0.63
274.0173 C16H3FN2O2+ 3 274.0173 0.01
275.0256 C16H4FN2O2+ 2 275.0251 1.52
276.0334 C16H5FN2O2+ 2 276.033 1.64
277.0039 C13H4F3N2S+ 2 277.0042 -0.9
277.0599 C11H9F4N2O2+ 2 277.0595 1.6
279.0026 C15H4FN2OS+ 2 279.0023 1.05
279.0736 C14H10F3N2O+ 2 279.074 -1.41
280.0101 C15H5FN2OS+ 3 280.0101 -0.08
280.0399 C14H9F3NS+ 2 280.0402 -1.22
282.0423 C13H9F3N2S+ 3 282.0433 -3.71
282.0602 C16H8F2N2O+ 2 282.0599 1.06
283.0142 C12H6F3N2OS+ 2 283.0147 -1.82
285.0496 C15H10FN2OS+ 2 285.0492 1.09
285.0644 C16H8F3N2+ 3 285.0634 3.44
287.0449 C15H9F2N2S+ 3 287.0449 -0.08
288.0296 C12H9F3NO2S+ 3 288.0301 -1.5
288.988 C13H3F2N2O2S+ 2 288.9878 0.58
289.0243 C14H7F2N2OS+ 2 289.0242 0.53
290.9842 C10H3F4N2O2S+ 2 290.9846 -1.37
291.0203 C14H6F3N2S+ 2 291.0198 1.72
291.9921 C10H4F4N2O2S+ 2 291.9924 -1.21
293.0545 C14H8F3N2O2+ 2 293.0532 4.27
294.007 C13H5F3N2OS+ 3 294.0069 0.27
297.0849 C14H12F3N2O2+ 1 297.0845 1.28
299.0091 C12H6F3N2O2S+ 2 299.0097 -1.87
300.017 C12H7F3N2O2S+ 2 300.0175 -1.72
303.0205 C12H7F4N2OS+ 2 303.021 -1.69
304.0122 C14H6F2N2O2S+ 1 304.0113 2.97
306.0079 C11H6F4N2O2S+ 2 306.0081 -0.47
307.0336 C14H9F2N2O2S+ 2 307.0347 -3.75
307.0502 C12H8F5N2O2+ 3 307.05 0.57
310.0382 C14H9F3N2OS+ 2 310.0382 -0.03
314.0316 C16H8F2N2OS+ 2 314.032 -1.12
315.0403 C16H9F2N2OS+ 2 315.0398 1.44
317.0202 C15H7F2N2O2S+ 1 317.0191 3.56
319.0154 C12H7F4N2O2S+ 2 319.0159 -1.62
327.0398 C14H10F3N2O2S+ 1 327.041 -3.42
327.0569 C15H11F4N2S+ 2 327.0574 -1.46
335.0469 C13H11F4N2O2S+ 2 335.0472 -1.01
PK$NUM_PEAK: 269
PK$PEAK: m/z int. rel.int.
58.995 3722303.5 47
60.0028 4237083.8 54
61.0106 78173158.3 999
68.9792 454627.5 5
73.0647 507056.5 6
75.0262 434046 5
76.0215 1610723.9 20
122.0395 405635.7 5
128.0621 649351.8 8
129.0698 2872676.2 36
136.9926 591714.8 7
145.0646 504266.7 6
146.0058 613388.7 7
147.0602 756819.4 9
154.065 4582301.4 58
155.06 2214958.2 28
155.0728 872650.1 11
160.0554 891606.7 11
161.0506 398958 5
166.0118 679544.5 8
170.0594 641126.7 8
172.0212 2087141.7 26
172.0553 564386.6 7
173.0165 774814.5 9
173.0505 567112.7 7
173.0706 1646012.2 21
174.0711 8419220.3 107
175.0788 868550.7 11
179.0535 584558.9 7
180.0613 842402 10
181.0565 439651.5 5
181.0756 1564465.5 19
183.0552 493571.8 6
184.0025 1990020.8 25
184.0226 577511.6 7
184.0554 510085.8 6
185.0165 551024.4 7
186.0179 2034433.1 25
186.0584 2579164.6 32
187.0663 1569732.2 20
188.0504 758449.3 9
189.0476 596172.4 7
190.0461 1710423.003 21
191.0271 801279.3 10
191.0411 2063347.3 26
192.0274 715617.8 9
192.0617 729324.8 9
192.0815 9817198.4 125
193.0222 2732304.3 34
193.0769 2182111.403 27
194.0064 471392.8 6
194.0772 1654082.2 21
195.0161 1688094.3 21
197.0505 2666398.667 34
198.0054 528757.8 6
198.0177 883637.6 11
199.0473 2146313.8 27
199.0861 1711890.7 21
200.0741 2087315.4 26
201.0819 5103268.5 65
201.9927 457193.6 5
202.0659 2941122.3 37
203.0004 3245310.2 41
203.0611 1571733.3 20
203.0737 730547.5 9
204.0148 2029212.2 25
204.0272 498060.5 6
204.0617 1879304 24
205.0229 2892069.5 36
206.0308 464596.9 5
206.0648 8376059.4 107
207.0367 637311.9 8
207.0726 2051869.7 26
207.9938 422682.6 5
208.0019 2720631.7 34
208.0564 1615313.4 20
208.9975 2411732.6 30
210.0057 1419097.2 18
210.0374 837878.8 10
210.0522 4542374.8 58
211.0129 2007669.2 25
211.0324 1715292.7 21
211.0476 2208137.257 28
213.0265 3269276 41
213.0472 709110.3 9
213.0817 557803.8 7
213.9932 445400.2 5
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//
