ACCESSION: MSBNK-MSSJ-MSJ02754
RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-01p9-1920000000-04e6d8502993ee4d7c73
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  106.9948 65 [C6H6S-3H]+ 106.994996 0(1.84) SC=1C=CC=CC1 True
  108.0025 145 [C6H6S-2H]+ 108.002821 0(2.98) SC=1C=CC=CC1 False
  109.0104 169 [C6H6S-H]+ 109.010646 0(2.26) SC=1C=CC=CC1 True
  111.026 58 [C6H6S+H]+ 111.026297 0(2.67) SC=1C=CC=CC1 True
  134.9895 235 [C7H6OS-3H]+ 134.989908 0(3.02) O=C(S)C=1C=CC=CC1 True
  210.9992 927 [C8H6N2OS2+H]+ 210.999433 0(1.11) O=C(SC)C1=CC=CC=2N=NSC21 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.979 5.5 43
  91.054 41.9 327
  96.0026 7.0 55
  106.9948 8.4 65
  108.0025 18.6 145
  109.0104 21.7 169
  111.026 7.5 58
  121.0104 28.7 224
  122.0181 17.5 136
  134.9895 30.2 235
  136.0083 128.0 999
  139.9746 64.5 503
  167.9697 33.5 261
  210.9992 118.7 927
//