ACCESSION: MSBNK-MSSJ-MSJ01621
RECORD_TITLE: Bromazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID: CE 40 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: 315.00072
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.299 min
AC$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$SPLASH: splash10-053r-0960000000-bffc50ca70b98ebaf78e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  18.4 1224 19
  78.3 2693 42
  80.2 8569 135
  104.3 5159 81
  105.1 7475 118
  107.2 782 12
  130.2 3352 53
  131.2 4072 64
  133.2 953 15
  154.2 3244 51
  155.2 1246 20
  166.3 1836 29
  167.3 918 14
  168.2 877 14
  169.3 1834 29
  179.3 1480 23
  180.1 1862 29
  181.2 16089 253
  182.2 63488 999
  184.1 8327 131
  192.2 5298 83
  193.2 2176 34
  194.2 1169 18
  207.1 5887 93
  208.2 26965 424
  209.2 16481 259
  237.1 1886 30
  244.0 1224 19
  245.1 3881 61
  259.0 11899 187
  260.0 18875 297
  261.1 6025 95
  316.1 904 14
//