MassBank Record: MSBNK-MSSJ-MSJ01621
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
//
system version 2.2.8-SNAPSHOT