ACCESSION: MSBNK-MSSJ-MSJ02756
RECORD_TITLE: Acibenzolar-S-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-000i-5900000000-e7a1c0f28ceb60b10359
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  106.9952 123 [C6H6S-3H]+ 106.994996 0(1.9) SC=1C=CC=CC1 True
  108.0028 268 [C6H6S-2H]+ 108.002821 0(0.2) SC=1C=CC=CC1 False
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.9791 5.6 36
  57.9871 8.2 52
  63.0229 9.0 58
  65.0384 7.1 45
  68.9792 33.2 212
  81.9871 47.3 302
  92.9793 7.3 47
  94.995 7.5 48
  96.0028 37.5 239
  106.9952 19.3 123
  108.0028 41.9 268
  121.0107 25.1 160
  136.009 156.4 999
  139.9751 19.6 125
//