ACCESSION: MSBNK-MSSJ-MSJ03063
RECORD_TITLE: Sultopride; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 V; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.933 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 353.154044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-1900000000-fd7b1d9efc909e62b238
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.9 2238 59
  93.1 5682 149
  140.0 14278 376
  140.8 1834 48
  168.9 37974 999
  171.0 835 22
//