ACCESSION: MSBNK-MSSJ-MSJ01866
RECORD_TITLE: Trimeprazine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.28
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 20230328-4.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$NAME: Trimeprazine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₂₂N₂S
CH$EXACT_MASS: 298.150361
CH$SMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C
CH$IUPAC: InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
CH$LINK: CAS 84-96-8
CH$LINK: CHEMSPIDER 5373
CH$LINK: INCHIKEY ZZHLYYDVIOPZBE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5574

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$CHROMATOGRAPHY: RETENTION_TIME 9.227 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 299.157638
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9100000000-ca776038bc9d00c84d04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.3 11981 12
  42.2 19013 19
  43.4 22313 22
  44.3 10751 11
  56.2 11326 11
  58.3 996652 999
  70.4 15814 16
  84.2 11357 11
  85.2 13202 13
  100.2 29569 30
  151.0 13548 14
  152.1 15348 15
  167.1 14025 14
  179.1 42076 42
  180.1 111081 111
//