ACCESSION: MSBNK-MSSJ-MSJ03094
RECORD_TITLE: Zotepine; 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 20230406-2.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$NAME: Zotepine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₈ClNOS
CH$EXACT_MASS: 331.079759
CH$SMILES: CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
CH$LINK: CAS 26615-21-4
CH$LINK: CHEMSPIDER 5534
CH$LINK: INCHIKEY HDOZVRUNCMBHFH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5736

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$CHROMATOGRAPHY: RETENTION_TIME 10.629 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 332.087036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-9000000000-4290ef1f173a3de08fef
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  29.4 779 20
  30.3 544 14
  39.3 544 14
  41.3 649 17
  42.3 10557 271
  44.3 22132 568
  45.5 1040 27
  56.3 4305 110
  57.2 8291 213
  70.3 6151 158
  72.3 38923 999
  91.1 461 12
  146.1 1089 28
  164.0 1089 28
  198.8 544 14
  207.1 991 25
//