ACCESSION: MSBNK-Eawag-EQ305203
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-000i-1069000000-9b8d78362936aaa85e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9949 C2H3S+ 1 58.995 -1.31
60.0028 C2H4S+ 1 60.0028 -0.71
61.0106 C2H5S+ 1 61.0106 -1.11
73.0646 C4H9O+ 1 73.0648 -2.48
75.0262 C3H7S+ 1 75.0263 -1.83
76.0214 C2H6NS+ 1 76.0215 -1.53
174.071 C8H14O2S+ 2 174.0709 0.5
192.0816 C11H11FNO+ 3 192.0819 -1.87
201.0818 C9H15NO2S+ 2 201.0818 0.14
202.0656 C15H8N+ 3 202.0651 2.35
204.0608 C9H13FO2S+ 2 204.0615 -3.48
206.0642 C8H13FNO2S+ 3 206.0646 -1.57
208.0567 C11H8F2NO+ 2 208.0568 -0.51
209.0704 C8H9F4N2+ 3 209.0696 3.65
217.0574 C12H7F2N2+ 3 217.0572 0.78
219.0384 C8H6F3N2O2+ 2 219.0376 3.52
221.0879 C9H16FNO2S+ 3 221.088 -0.54
222.072 C12H10F2NO+ 2 222.0725 -2.1
224.0675 C9H14F2O2S+ 3 224.0677 -0.8
229.0767 C13H10FN2O+ 3 229.0772 -2.26
230.0106 C14H2N2O2+ 3 230.0111 -2.08
231.0685 C13H10FNO2+ 3 231.069 -2.42
233.0525 C12H7F2N2O+ 2 233.0521 1.61
234.0593 C15H7FN2+ 4 234.0588 2.36
235.0328 C14H7N2S+ 3 235.0324 1.34
235.0673 C12H9F2N2O+ 3 235.0677 -1.98
237.0625 C9H13F2NO2S+ 3 237.063 -1.85
238.0467 C15H6F2N+ 3 238.0463 1.59
238.0708 C9H14F2NO2S+ 3 238.0708 0.12
239.044 C8H7F4N2O2+ 2 239.0438 0.77
239.0784 C9H15F2NO2S+ 3 239.0786 -1.08
239.0982 C12H13F2N2O+ 3 239.099 -3.41
242.0481 C16H6N2O+ 3 242.0475 2.46
242.0782 C12H11F3NO+ 3 242.0787 -2.29
245.0518 C13H7F2N2O+ 2 245.0521 -1.21
247.0332 C15H7N2S+ 3 247.0324 3.01
247.0477 C13H6F3N2+ 3 247.0478 -0.08
247.0687 C10H10F3N2O2+ 2 247.0689 -0.72
249.083 C13H11F2N2O+ 3 249.0834 -1.67
250.0671 C13H10F2NO2+ 2 250.0674 -1.41
251.0625 C12H9F2N2O2+ 3 251.0627 -0.8
252.0156 C11H6F2N2OS+ 2 252.0163 -2.82
252.0618 C16H8F2N+ 2 252.0619 -0.68
253.0238 C11H7F2N2OS+ 2 253.0242 -1.57
253.0577 C15H7F2N2+ 3 253.0572 1.97
253.0942 C10H17F2NO2S+ 3 253.0943 -0.27
255.0191 C16H3N2O2+ 3 255.0189 0.73
255.0493 C15H7F2NO+ 2 255.049 1.09
256.0034 C11H5F3NOS+ 2 256.0038 -1.66
256.0572 C15H8F2NO+ 2 256.0568 1.3
257.0342 C8H6F5N2O2+ 4 257.0344 -0.72
257.0554 C11H11F2N2OS+ 3 257.0555 -0.26
257.0711 C9H10F5N2O+ 2 257.0708 1.28
258.0061 C13H4F2N2S+ 2 258.0058 1.21
261.0847 C14H11F2N2O+ 3 261.0834 4.96
262.0546 C16H7FN2O+ 3 262.0537 3.35
263.0623 C16H8FN2O+ 3 263.0615 2.9
263.0983 C14H13F2N2O+ 2 263.099 -2.8
265.0578 C13H8F3N2O+ 3 265.0583 -2.13
267.0387 C15H8FN2S+ 3 267.0387 0.1
267.0733 C13H10F3N2O+ 3 267.074 -2.64
269.0891 C13H12F3N2O+ 3 269.0896 -2.06
271.0139 C14H5F2N2S+ 2 271.0136 1.1
271.0686 C12H10F3N2O2+ 2 271.0689 -1.21
272.0221 C11H7F3N2OS+ 2 272.0226 -1.58
272.0687 C16H9F3N+ 3 272.0682 1.91
273.0287 C11H5F4N2O2+ 2 273.0282 1.81
274.0558 C9H11F5N2S+ 3 274.0558 0.03
275.0257 C11H7F4N2S+ 2 275.0261 -1.41
276.0333 C16H5FN2O2+ 2 276.033 1.35
277.0601 C14H11F2N2S+ 2 277.0606 -1.67
277.0777 C14H11F2N2O2+ 1 277.0783 -2.28
279.0735 C14H10F3N2O+ 2 279.074 -1.7
280.0105 C15H5FN2OS+ 2 280.0101 1.38
281.0545 C16H10FN2S+ 3 281.0543 0.73
282.0448 C10H10F4N2OS+ 3 282.0444 1.32
282.0599 C16H8F2N2O+ 2 282.0599 0.03
283.0145 C12H6F3N2OS+ 2 283.0147 -0.97
283.0494 C10H8F5N2O2+ 2 283.05 -2.14
283.0683 C16H9F2N2O+ 2 283.0677 1.89
283.1049 C14H14F3N2O+ 2 283.1053 -1.29
285.0494 C15H10FN2OS+ 2 285.0492 0.74
285.0639 C16H8F3N2+ 3 285.0634 1.79
287.0452 C15H9F2N2S+ 3 287.0449 1
288.0294 C15H8F2NOS+ 3 288.0289 1.85
290.984 C13H2F3N2OS+ 2 290.9834 1.84
291.0203 C14H6F3N2S+ 2 291.0198 1.72
293.054 C14H8F3N2O2+ 2 293.0532 2.73
295.0338 C16H8FN2OS+ 2 295.0336 0.62
297.0665 C14H12F3N2S+ 3 297.0668 -0.84
297.0839 C14H12F3N2O2+ 1 297.0845 -2.25
299.0092 C12H6F3N2O2S+ 2 299.0097 -1.64
300.0168 C15H6F2N2OS+ 2 300.0163 1.69
300.0634 C14H10F4NO2+ 1 300.0642 -2.89
302.0126 C15H5F3N2S+ 2 302.012 1.84
303.0204 C15H6F3N2S+ 2 303.0198 1.85
305.0379 C12H9F4N2OS+ 2 305.0366 4.19
305.0546 C15H11F2N2OS+ 2 305.0555 -2.91
306.0076 C11H6F4N2O2S+ 2 306.0081 -1.58
307.015 C14H6F3N2OS+ 2 307.0147 0.99
307.0322 C12H8F5N2S+ 1 307.0323 -0.28
309.0859 C15H15F2N2OS+ 2 309.0868 -2.8
311.0995 C15H14F3N2O2+ 1 311.1002 -2.25
314.0322 C16H8F2N2OS+ 2 314.032 0.6
315.0404 C13H10F3N2O2S+ 2 315.041 -1.81
315.0945 C12H16F5N2S+ 1 315.0949 -1.1
317.0903 C14H13F4N2O2+ 1 317.0908 -1.57
319.0153 C12H7F4N2O2S+ 2 319.0159 -1.75
322.0574 C15H12F2N2O2S+ 1 322.0582 -2.44
324.0175 C14H7F3N2O2S+ 1 324.0175 0.08
325.061 C15H12F3N2OS+ 2 325.0617 -2.05
327.039 C14H7F4N2O3+ 1 327.0387 0.91
327.0565 C15H11F4N2S+ 2 327.0574 -2.66
333.0503 C16H11F2N2O2S+ 1 333.0504 -0.3
334.0385 C16H9F3N2OS+ 2 334.0382 0.72
335.0465 C16H10F3N2OS+ 2 335.046 1.42
337.0805 C16H15F2N2O2S+ 2 337.0817 -3.51
337.0957 C14H14F5N2O2+ 1 337.097 -3.78
345.0676 C15H13F4N2OS+ 2 345.0679 -0.91
357.0873 C16H16F3N2O2S+ 1 357.0879 -1.76
377.0936 C16H17F4N2O2S+ 1 377.0941 -1.53
397.0997 C16H18F5N2O2S+ 1 397.1004 -1.63
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
58.9949 906548.2 4
60.0028 798142.5 3
61.0106 94857253.9 453
73.0646 1545690.6 7
75.0262 11793226.2 56
76.0214 3982349.4 19
174.071 858659.2 4
192.0816 929820 4
201.0818 2259825.2 10
202.0656 2351336.6 11
204.0608 453395.9 2
206.0642 660126.8 3
208.0567 757148.8 3
209.0704 620934.4 2
217.0574 1752790.4 8
219.0384 541326 2
221.0879 1971078 9
222.072 33166358.4 158
224.0675 4310737.4 20
229.0767 8393222.3 40
230.0106 458358.5 2
231.0685 1604420.9 7
233.0525 755353.9 3
234.0593 1871618.5 8
235.0328 848232.6 4
235.0673 2363408.8 11
237.0625 3833331.4 18
238.0467 2349771.5 11
238.0708 434458.8 2
239.044 721833.6 3
239.0784 2818380.7 13
239.0982 520884.4 2
242.0481 449939.1 2
242.0782 1779789.7 8
245.0518 649436.6 3
247.0332 2191003.3 10
247.0477 806691.4 3
247.0687 507919.2 2
249.083 25188315.2 120
250.0671 35753470.9 171
251.0625 1738659.3 8
252.0156 1538492.9 7
252.0618 1227194.4 5
253.0238 869899.3 4
253.0577 2205747.9 10
253.0942 2754490.1 13
255.0191 1711312 8
255.0493 639924.1 3
256.0034 582749.5 2
256.0572 1979916.4 9
257.0342 530019.8 2
257.0554 546193.3 2
257.0711 9399737.8 44
258.0061 559044.8 2
261.0847 867746 4
262.0546 2135381.9 10
263.0623 4490615 21
263.0983 710793.9 3
265.0578 29144029.1 139
267.0387 1961556.3 9
267.0733 821793.1 3
269.0891 25380207.6 121
271.0139 2066919.7 9
271.0686 6412395.7 30
272.0221 5855622.6 28
272.0687 12453061.1 59
273.0287 761217.1 3
274.0558 501152.6 2
275.0257 18156918.9 86
275.0429 3058853.857 14
276.0333 30848267.6 147
277.0601 2710755.7 12
277.0777 21171141.3 101
279.0735 852153.8 4
280.0105 4273480.9 20
281.0545 849510.9 4
282.0448 521135.5 2
282.0599 782048.5 3
283.0145 4549117.6 21
283.0494 429259.4 2
283.0683 1731037.4 8
283.1049 1676128.7 8
285.0494 3915864.6 18
285.0639 47711425.9 228
287.0452 3524444 16
288.0294 8014657 38
290.984 1585921.7 7
291.0203 2049124.4 9
293.054 831290 3
295.0338 2119985.7 10
297.0665 6143622.7 29
297.0839 67419866.1 322
299.0092 8057700.7 38
300.0168 38854373.1 185
300.0634 11708927.9 56
302.0126 658498.4 3
303.0204 75451182.3 360
305.0379 876900.1 4
305.0546 3020239.6 14
306.0076 7156965.1 34
307.015 2192224.8 10
307.0322 543668.4 2
309.0859 3878156.7 18
311.0995 4188019.5 20
314.0322 5739506.9 27
315.0404 35971599.9 172
315.0945 2224499.1 10
317.0903 55788386.4 266
319.0153 41983857.6 200
322.0574 8550545.9 40
324.0175 1679970.8 8
325.061 18147833 86
327.039 1395761.2 6
327.0565 7529935.4 36
333.0503 583057 2
334.0385 8374835.7 40
335.0465 208837117.4 999
337.0805 15545732.5 74
337.0957 1376152.1 6
345.0676 4087290.1 19
357.0873 15199593.8 72
377.0936 120688261.9 577
397.0997 51713234.4 247
//
