ACCESSION: MSBNK-MSSJ-MSJ03060
RECORD_TITLE: Sultopride; 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$NAME: Sultopride
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₆N₂O₄S
CH$EXACT_MASS: 354.161321
CH$SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC
CH$IUPAC: InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)
CH$LINK: CAS 53583-79-2
CH$LINK: CHEMSPIDER 5164
CH$LINK: INCHIKEY UNRHXEPDKXPRTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5357

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$CHROMATOGRAPHY: RETENTION_TIME 4.933 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0udi-0009000000-29143bbc4ec4168fb2a8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  100.9 19990 22
  112.7 16832 18
  128.9 14251 16
  137.1 17646 19
  144.9 15412 17
  164.9 12665 14
  181.0 9785 11
  227.0 11506 13
  339.2 119263 130
  340.2 26428 29
  341.2 16566 18
  353.2 917182 999
  354.2 157817 172
  355.2 58213 63
  356.1 11713 13
  389.2 301405 328
  390.1 60835 66
  391.2 134331 146
  392.1 20254 22
  399.2 551011 600
  400.2 103200 112
  401.2 38258 42
  416.2 12870 14
  443.2 10625 12
  471.1 52048 57
  473.1 35576 39
//