ACCESSION: MSBNK-MSSJ-MSJ03072
RECORD_TITLE: Sulpiride; LC-ESI-QQ; MS; ESI; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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

PK$SPLASH: splash10-000f-0009000000-8e1d1d664c10a759a7f5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  326.1 13698 11
  340.2 1261543 999
  341.2 229709 182
  342.2 86288 68
  343.2 15570 12
  376.1 396048 314
  377.2 79783 63
  378.1 146521 116
  379.1 28003 22
  386.2 1034709 819
  387.2 198043 157
  388.2 67796 54
  403.2 42122 33
  408.1 16831 13
  430.1 18267 14
//