ACCESSION: MSBNK-MSSJ-MSJ03071
RECORD_TITLE: Sulpiride; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 342.148193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-06si-9310000000-3742319e68291fcaab09
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  30.3 1198 53
  41.4 941 41
  42.3 1004 44
  44.3 503 22
  55.3 4324 191
  56.3 6593 291
  58.3 11728 517
  64.1 525 23
  67.2 1571 69
  68.4 454 20
  69.3 799 35
  70.4 1194 53
  75.3 2261 100
  76.2 354 16
  77.4 967 43
  78.4 729 32
  79.3 1066 47
  80.2 667 29
  82.2 933 41
  83.3 374 16
  84.2 22662 999
  92.4 818 36
  95.3 925 41
  98.3 6672 294
  106.1 409 18
  107.1 1228 54
  108.2 2110 93
  109.2 1065 47
  110.2 1760 78
  112.3 11901 525
  133.3 750 33
  134.2 2578 114
  138.2 427 19
  139.1 3583 158
  155.0 800 35
  156.2 2461 108
  171.0 576 25
  214.0 8194 361
  241.9 1833 81
  254.8 428 19
//