ACCESSION: MSBNK-Eawag-EQ00305203
RECORD_TITLE: Thiazopyr; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3052
CH$NAME: Thiazopyr
CH$NAME: methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17F5N2O2S
CH$EXACT_MASS: 396.0930899
CH$SMILES: COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)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$LINK: CHEBI 166573
CH$LINK: PUBCHEM CID:91776
CH$LINK: INCHIKEY YIJZJEYQBAAWRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82873
AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.443 min
MS$FOCUSED_ION: BASE_PEAK 397.1005
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1271256978.97
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0gya-2049000000-ad91f8c286abe9b98cdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.19
  73.0647 C4H9O+ 1 73.0648 -0.57
  75.0263 C3H7S+ 1 75.0263 0.14
  76.0216 C2H6NS+ 1 76.0215 0.33
  221.0881 C9H16FNO2S+ 2 221.088 0.45
  222.0724 C12H10F2NO+ 2 222.0725 -0.38
  229.0765 C16H9N2+ 4 229.076 2.15
  237.0643 C9H9F4N2O+ 2 237.0646 -1.03
  238.0474 C12H7F3NO+ 3 238.0474 -0.15
  249.0834 C13H11F2N2O+ 3 249.0834 -0.16
  250.0675 C13H10F2NO2+ 4 250.0674 0.31
  253.0953 C10H17F2NO2S+ 3 253.0943 4.1
  265.0584 C10H9F4N2O2+ 3 265.0595 -3.96
  269.0899 C13H12F3N2O+ 2 269.0896 0.98
  271.069 C15H9F2N2O+ 3 271.0677 4.69
  272.0225 C11H7F3N2OS+ 3 272.0226 -0.33
  272.0692 C13H10F4NO+ 3 272.0693 -0.26
  276.0339 C11H8F4N2S+ 4 276.0339 -0.05
  280.0108 C12H6F2N2O2S+ 2 280.0113 -1.51
  288.0293 C12H9F3NO2S+ 3 288.0301 -2.61
  297.0857 C14H15F2N2OS+ 2 297.0868 -3.73
  300.0175 C12H7F3N2O2S+ 2 300.0175 0.01
  300.0642 C14H10F4NO2+ 1 300.0642 0.07
  303.0209 C12H7F4N2OS+ 3 303.021 -0.31
  315.0409 C13H10F3N2O2S+ 2 315.041 -0.23
  317.0912 C14H13F4N2O2+ 1 317.0908 1.21
  319.0161 C12H7F4N2O2S+ 2 319.0159 0.61
  322.0597 C15H12F2N2O2S+ 1 322.0582 4.72
  325.0616 C15H12F3N2OS+ 2 325.0617 -0.22
  335.0471 C13H11F4N2O2S+ 2 335.0472 -0.23
  337.081 C16H15F2N2O2S+ 1 337.0817 -1.88
  357.0877 C16H16F3N2O2S+ 1 357.0879 -0.6
  377.0942 C16H17F4N2O2S+ 1 377.0941 0.21
  397.1004 C16H18F5N2O2S+ 1 397.1004 0.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.0106 67934048 746
  73.0647 1336310.8 14
  75.0263 7432277.5 81
  76.0216 2272093.5 24
  221.0881 1283481.2 14
  222.0724 18000176 197
  229.0765 3107208.5 34
  237.0643 1735197.5 19
  238.0474 1517497.1 16
  249.0834 14457237 158
  250.0675 18262486 200
  253.0953 1490094.9 16
  265.0584 17248260 189
  269.0899 13373767 146
  271.069 2117541.5 23
  272.0225 1473769.8 16
  272.0692 4992718.5 54
  276.0339 13120143 144
  280.0108 2303522 25
  288.0293 3980775 43
  297.0857 33490188 367
  300.0175 18406434 202
  300.0642 4684329.5 51
  303.0209 35080628 385
  315.0409 17580654 193
  317.0912 26524806 291
  319.0161 14258950 156
  322.0597 3573451.2 39
  325.0616 10658725 117
  335.0471 90930456 999
  337.081 8331786 91
  357.0877 9223602 101
  377.0942 52475044 576
  397.1004 21127540 232
//
