ACCESSION: MSBNK-MSSJ-MSJ01943
RECORD_TITLE: Carbamazepine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.428 min
AC$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$SPLASH: splash10-0006-0900000000-b6f3fb718dce3052a202
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.2 3022 10
  89.2 9330 32
  90.2 8346 28
  91.2 21194 72
  115.1 4645 16
  116.1 24095 82
  117.2 24138 82
  128.2 5401 18
  139.1 5213 18
  141.1 4346 15
  151.1 10389 35
  152.1 51901 176
  153.1 4764 16
  164.1 7716 26
  165.1 135204 458
  166.1 26996 91
  167.1 73744 250
  168.2 5400 18
  176.0 10055 34
  177.0 20658 70
  178.1 43567 148
  179.1 160336 543
  190.1 41013 139
  191.1 93868 318
  192.1 221948 752
  193.2 294970 999
  194.1 154271 522
//