ACCESSION: MSBNK-MSSJ-MSJ03059
RECORD_TITLE: Sultopride; 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$NAME: Sultopride
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 4.933 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 355.168598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-9400000000-fd05b04385be0462779f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  28.1 1060 13
  30.3 3143 38
  41.1 2243 27
  42.4 1076 13
  44.2 1572 19
  55.3 9672 118
  56.3 30530 372
  58.3 31627 386
  67.2 1632 20
  69.2 1078 13
  70.3 3217 39
  76.2 2616 32
  77.2 1381 17
  78.3 3021 37
  82.3 6980 85
  84.3 81948 999
  96.3 1382 17
  98.3 16464 201
  110.3 1055 13
  112.3 36066 440
  134.2 46155 563
  135.2 2136 26
  141.0 1006 12
  150.2 1945 24
  199.1 14265 174
  227.1 13290 162
//