ACCESSION: MSBNK-MSSJ-MSJ01944
RECORD_TITLE: Carbamazepine; 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 20230328-5.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$NAME: Carbamazepine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.094955
CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS 298-46-4
CH$LINK: CHEMSPIDER 2457
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2554

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$CHROMATOGRAPHY: RETENTION_TIME 8.428 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 237.102232
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-50a30c58dd629f003c24
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  41.2 2040 12
  44.3 4064 24
  63.1 2426 15
  65.2 13923 84
  77.2 7705 46
  89.2 44557 268
  90.2 32869 198
  91.2 8068 49
  101.3 3239 20
  102.4 2765 17
  115.2 19279 116
  116.1 10588 64
  117.2 20421 123
  127.1 2796 17
  128.2 16072 97
  139.1 16555 100
  140.1 13809 83
  143.1 2466 15
  151.1 43159 260
  152.1 50556 305
  153.2 9008 54
  154.2 4521 27
  163.2 11732 71
  164.2 24550 148
  165.1 131645 793
  166.1 36481 220
  167.1 52505 316
  168.1 2067 12
  176.1 12006 72
  177.1 18044 109
  178.1 73163 441
  179.1 87409 526
  190.1 49554 298
  191.1 165863 999
  192.1 158989 958
  193.2 136269 821
  194.1 31088 187
//