ACCESSION: MSBNK-MSSJ-MSJ03082
RECORD_TITLE: Sulpiride; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 V; [M+HCO2]-
DATE: 2023.04.05
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230406-1.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Sulpiride
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₂₃N₃O₄S
CH$EXACT_MASS: 341.140916
CH$SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
CH$LINK: CAS 15676-16-1
CH$LINK: CHEMSPIDER 5162
CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5355

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.846 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 386.139119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCO2]-

PK$SPLASH: splash10-053r-9600000000-f3da25687d3a1e9b5e82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  45.3 1074 133
  62.2 437 54
  64.2 875 108
  78.5 434 54
  80.1 8066 999
  92.1 218 27
  93.1 218 27
  104.1 627 78
  120.1 796 99
  140.0 710 88
  156.0 6008 744
  261.3 218 27
  339.8 437 54
//