ACCESSION: MSBNK-MSSJ-MSJ02757
RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60 V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Acibenzolar-S-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₆N₂OS₂
CH$EXACT_MASS: 209.992155
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: CHEMSPIDER 77928
CH$LINK: INCHIKEY UELITFHSCLAHKR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:86412

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 210.999432
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05nr-9500000000-e614e697966cba6cb6e7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  75.0226 60 [C6H6-3H]+ 75.022928 0(4.37) C=1C=CC=CC1 True
  77.0384 86 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  106.9948 258 [C6H6S-3H]+ 106.994996 0(1.84) SC=1C=CC=CC1 True
  108.0025 378 [C6H6S-2H]+ 108.002821 0(2.98) SC=1C=CC=CC1 False
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.0227 5.1 52
  44.9792 9.6 98
  57.9868 15.4 157
  63.0227 21.8 221
  65.0382 7.9 80
  68.9791 87.8 892
  69.9869 6.1 62
  75.0226 5.9 60
  77.0384 8.5 86
  81.987 86.2 875
  92.9791 16.4 166
  94.995 15.7 160
  96.0025 38.1 387
  106.9948 25.4 258
  108.0025 37.2 378
  121.0105 23.0 233
  136.0088 98.3 999
//