ACCESSION: MSBNK-MSSJ-MSJ03022
RECORD_TITLE: Chlorpheniramine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-014i-0910000000-ff5b80e47d5ddb818652
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.2 23821 56
  92.3 7623 18
  117.2 21712 51
  118.2 50106 117
  119.3 9080 21
  125.1 43077 101
  166.1 5608 13
  167.1 427675 999
  180.2 36533 85
  193.1 8675 20
  194.2 17494 41
  195.2 4834 11
  201.0 51218 120
  202.1 15514 36
  228.1 5701 13
  230.1 59946 140
//