ACCESSION: MSBNK-Eawag-EQ305202
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0002-0009000000-c62884b83857e5b59074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -1.27
75.0262 C3H7S+ 1 75.0263 -1.7
222.0723 C12H10F2NO+ 2 222.0725 -0.93
249.0829 C13H11F2N2O+ 3 249.0834 -2.15
250.0669 C13H10F2NO2+ 2 250.0674 -2.01
257.0711 C9H10F5N2O+ 2 257.0708 1.09
265.058 C13H8F3N2O+ 3 265.0583 -1.22
269.0891 C13H12F3N2O+ 3 269.0896 -1.95
272.069 C13H10F4NO+ 3 272.0693 -1.15
276.0327 C16H5FN2O2+ 3 276.033 -1.04
277.0779 C14H11F2N2O2+ 1 277.0783 -1.66
285.0638 C16H8F3N2+ 3 285.0634 1.51
297.0671 C14H12F3N2S+ 3 297.0668 1.11
297.0838 C14H12F3N2O2+ 1 297.0845 -2.65
300.0168 C15H6F2N2OS+ 2 300.0163 1.43
300.0636 C14H10F4NO2+ 1 300.0642 -2.09
303.0206 C12H7F4N2OS+ 3 303.021 -1.1
309.0858 C15H15F2N2OS+ 2 309.0868 -3.23
315.0394 C16H9F2N2OS+ 2 315.0398 -1.23
315.095 C12H16F5N2S+ 1 315.0949 0.42
317.0902 C14H13F4N2O2+ 1 317.0908 -1.79
319.0147 C15H6F3N2OS+ 2 319.0147 -0.08
320.0694 C14H11F5NO2+ 1 320.0704 -3.24
322.0582 C15H12F2N2O2S+ 1 322.0582 0.07
325.0614 C15H12F3N2OS+ 2 325.0617 -0.85
327.0587 C15H11F4N2S+ 2 327.0574 4.04
334.0387 C16H9F3N2OS+ 2 334.0382 1.29
335.0465 C16H10F3N2OS+ 2 335.046 1.39
337.0801 C16H15F2N2O2S+ 2 337.0817 -4.81
345.0673 C15H13F4N2OS+ 2 345.0679 -1.75
357.0874 C16H16F3N2O2S+ 1 357.0879 -1.54
377.0935 C16H17F4N2O2S+ 1 377.0941 -1.64
397.0997 C16H18F5N2O2S+ 1 397.1004 -1.7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
61.0106 11420530.4 20
75.0262 4981908.5 8
222.0723 2886164.4 5
249.0829 2230019.5 3
250.0669 7372399.6 13
257.0711 2114929.5 3
265.058 3346068.5 5
269.0891 1772421.9 3
272.069 1546934.5 2
276.0327 2167052.2 3
277.0779 7012345.9 12
285.0638 11040299.7 19
297.0671 1648807.1 2
297.0838 18805279.9 33
300.0168 1479450.2 2
300.0636 6764656.8 12
303.0206 2279871.7 4
309.0858 697996.5 1
315.0394 2708414.4 4
315.095 892478 1
317.0902 29901963.2 53
319.0147 612760.5 1
320.0694 821002 1
322.0582 824044.8 1
325.0614 10098090.4 18
327.0587 632983.2 1
334.0387 2265456.2 4
335.0465 29454763.9 52
337.0801 9225033 16
345.0673 1820918.1 3
357.0874 14949437.8 26
377.0935 239868766.1 429
397.0997 558153112.9 999
//
