ACCESSION: MSBNK-Eawag-EQ00350203
RECORD_TITLE: Acibenzolar-S-methyl; 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 3502
CH$NAME: Acibenzolar-S-methyl
CH$NAME: S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6N2OS2
CH$EXACT_MASS: 209.9921548
CH$SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
CH$IUPAC: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
CH$LINK: CAS 135158-54-2
CH$LINK: CHEBI 73178
CH$LINK: PUBCHEM CID:86412
CH$LINK: INCHIKEY UELITFHSCLAHKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77928
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.455 min
MS$FOCUSED_ION: BASE_PEAK 210.9989
MS$FOCUSED_ION: PRECURSOR_M/Z 210.9994
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-03di-1290000000-f77c9523f4ffc57541e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.76
  109.0105 C6H5S+ 1 109.0106 -1.7
  111.0261 C6H7S+ 1 111.0263 -2.02
  121.0103 C7H5S+ 1 121.0106 -2.69
  122.0185 C7H6S+ 1 122.0185 0.25
  134.9898 C7H3OS+ 1 134.9899 -1.18
  136.0092 C6H4N2S+ 1 136.009 1.42
  139.9745 C6H4S2+ 1 139.9749 -2.89
  167.9696 C7H4OS2+ 1 167.9698 -1.24
  210.999 C8H7N2OS2+ 1 210.9994 -2.12
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0541 6393579 168
  109.0105 1141270.8 30
  111.0261 681190.2 18
  121.0103 774030.6 20
  122.0185 1209466 31
  134.9898 1576659.5 41
  136.0092 1314919.5 34
  139.9745 1955015 51
  167.9696 2026516.1 53
  210.999 37797900 999
//
