ACCESSION: MSBNK-MSSJ-MSJ01622
RECORD_TITLE: Bromazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID: CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-053r-1940000000-2ea67644da6e65d01cf6
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  27.4 305 14
  43.4 611 28
  51.3 305 14
  53.3 611 28
  65.4 1034 47
  76.6 611 28
  77.3 1499 68
  78.2 3149 143
  79.3 4211 191
  80.3 5884 267
  90.2 1115 51
  91.4 573 26
  103.1 1034 47
  104.2 8936 406
  105.1 3688 167
  106.2 611 28
  115.2 305 14
  120.9 611 28
  127.4 584 27
  128.1 272 12
  130.1 10112 459
  131.2 1939 88
  140.4 305 14
  141.1 611 28
  142.8 611 28
  153.2 6020 273
  154.2 9618 437
  155.1 8205 373
  157.1 305 14
  163.9 1839 84
  166.1 2177 99
  167.1 2340 106
  169.1 1946 88
  179.1 2904 132
  180.0 2082 95
  181.2 21906 995
  182.1 21998 999
  184.0 1939 88
  191.9 610 28
  193.1 1994 91
  205.8 693 31
  207.2 10243 465
  208.3 17071 775
  209.1 8165 371
  211.8 611 28
  217.7 611 28
  222.0 305 14
  232.0 742 34
  236.9 611 28
  244.7 1100 50
  259.1 8505 386
  260.1 5558 252
  286.3 611 28
  315.7 1100 50
  317.7 1224 56
//