ACCESSION: MSBNK-MSSJ-MSJ01611
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QQ; MS; ESI; NEGATIVE
DATE: 2023.03.24
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 20230324-3.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$NAME: Chlordiazepoxide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₄ClN₃O
CH$EXACT_MASS: 299.08252
CH$SMILES: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
CH$LINK: CAS 58-25-3
CH$LINK: CHEMSPIDER 10248513
CH$LINK: INCHIKEY BUCORZSTKDOEKQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2712

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.393 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0002-0095000000-bee65c22249dafb716ff
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  239 59406 17
  254 60746 18
  298 3421592 999
  299 698486 204
  300 1137830 332
  301 208200 61
  334 388022 113
  336 230824 67
  337 56629 17
  338 62051 18
  344 261740 76
  345 62990 18
  346 89455 26
  388 69175 20
//