ACCESSION: MSBNK-MSSJ-MSJ01620
RECORD_TITLE: Bromazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID: CE 30 V; [M+H]+
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: 315.00071
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.299 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 316.00799
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-0690000000-0c54a4e9a47edec0e54e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.4 611 11
  78.1 2420 43
  79.3 611 11
  80.3 9759 174
  96.4 611 11
  104.4 1275 23
  105.2 2816 50
  106.1 1580 28
  118.3 611 11
  129.3 972 17
  133.1 2621 47
  135.2 1655 30
  159.0 584 10
  180.3 611 11
  181.1 5424 97
  182.2 55973 999
  184.1 17266 308
  186.4 611 11
  191.6 715 13
  193.1 584 10
  194.1 1436 26
  208.2 19230 343
  209.2 55791 996
  211.9 611 11
  236.1 1728 31
  258.9 2576 46
  260.1 15792 282
  261.1 25148 449
  287.2 1700 30
  288.2 4604 82
  316.1 14131 252
//