ACCESSION: MSBNK-MSSJ-MSJ02755
RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-000i-1900000000-ffb99ba69a7963978cba
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  106.9951 87 [C6H6S-3H]+ 106.994996 0(0.97) SC=1C=CC=CC1 True
  108.0028 171 [C6H6S-2H]+ 108.002821 0(0.2) SC=1C=CC=CC1 False
  134.9898 75 [C7H6OS-3H]+ 134.989908 0(0.8) O=C(S)C=1C=CC=CC1 True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.9793 6.5 37
  81.9871 15.7 91
  91.0541 15.2 87
  96.0027 24.2 140
  106.9951 15.1 87
  108.0028 29.7 171
  109.0105 11.1 64
  121.0106 26.7 154
  134.9898 13.0 75
  136.0088 173.2 999
  139.9749 42.8 247
//