ACCESSION: MSBNK-MSSJ-MSJ03070
RECORD_TITLE: Sulpiride; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$NAME: Sulpiride
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 342.148193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-9630000000-8c3bdfebb0ba62992402
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  30.3 1150 29
  42.4 604 15
  55.4 2779 71
  56.3 5552 141
  58.3 17103 435
  67.2 1419 36
  69.3 547 14
  70.3 511 13
  77.2 487 12
  82.3 764 19
  84.3 24426 621
  92.3 576 15
  98.2 8981 228
  107.3 930 24
  110.4 1017 26
  112.3 39298 999
  120.3 643 16
  133.2 643 16
  134.2 626 16
  139.0 1116 28
  156.2 2477 63
  199.1 576 15
  212.9 841 21
  214.0 25336 644
  342.0 859 22
//