ACCESSION: MSBNK-MSSJ-MSJ03021
RECORD_TITLE: Chlorpheniramine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.639 min
AC$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$SPLASH: splash10-001i-0490000000-6154ec3de5d0ecb41665
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.2 6320 11
  117.3 9636 17
  118.2 26475 47
  125.1 22747 40
  167.1 226986 404
  180.2 18748 33
  194.2 10646 19
  195.2 9777 17
  201.1 29211 52
  202.1 34654 62
  230.1 561208 999
//