ACCESSION: MSBNK-MSSJ-MSJ01617
RECORD_TITLE: Bromazepam; LC-ESI-QQ; MS; ESI; POSITIVE
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 20230327-2_Revsd.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$NAME: Bromazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₀BrN₃O
CH$EXACT_MASS: 315.00072
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
CH$IUPAC: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
CH$LINK: CAS 1812-30-2
CH$LINK: CHEMSPIDER 2347
CH$LINK: INCHIKEY VMIYHDSEFNYJSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2441

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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.299 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-014i-0009000000-d286a44252c46475f0ba
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.3 8825 14
  121.3 6875 11
  123.2 8503 14
  199.2 6174 10
  204.1 6887 11
  214.3 10592 17
  268.4 7294 12
  283.2 9122 15
  316.1 613550 999
  317.1 67711 110
  318.1 555806 905
  319.1 123810 202
  320.2 7919 13
  338.1 32590 53
  340.1 54331 88
  354.2 15810 26
  376.3 6749 11
  423.4 6669 11
  439.1 6570 11
//