ACCESSION: MSBNK-MSSJ-MSJ03023
RECORD_TITLE: Chlorpheniramine; 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 20230405-1.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$NAME: Chlorpheniramine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₉ClN₂
CH$EXACT_MASS: 274.123668
CH$SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
CH$IUPAC: InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
CH$LINK: CAS 132-22-9
CH$LINK: CHEMSPIDER 2624
CH$LINK: INCHIKEY SOYKEARSMXGVTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2725

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$CHROMATOGRAPHY: RETENTION_TIME 7.639 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 275.130945
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-a4366487052ea3ca6f57
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.3 6897 20
  89.2 4513 13
  90.2 7824 23
  91.2 21117 61
  92.2 6085 18
  93.2 7352 21
  116.1 4872 14
  117.1 32586 94
  118.2 67030 193
  119.2 10199 29
  125.2 30796 89
  139.2 9235 27
  140.1 6902 20
  166.1 50563 146
  167.1 346981 999
  180.1 13418 39
  192.1 5552 16
  193.2 4730 14
  194.2 15524 45
  201.0 19220 55
  230.2 7693 22
//