ACCESSION: MSBNK-MSSJ-MSJ03092
RECORD_TITLE: Zotepine; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 20230406-2.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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.629 min
AC$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$SPLASH: splash10-00di-9000000000-6aa3eef4b15005415ab4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.4 1491 13
  44.3 7252 61
  57.2 4282 36
  70.2 11036 93
  72.3 118421 999
//