ACCESSION: MSBNK-MSSJ-MSJ01696
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 V; [M+H]+
DATE: 2023.03.27
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 20230327-3.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$NAME: Haloxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₄BrFN₂O₂
CH$EXACT_MASS: 376.022261
CH$SMILES: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
CH$LINK: CAS 59128-97-1
CH$LINK: CHEMSPIDER 3442
CH$LINK: INCHIKEY XDKCGKQHVBOOHC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3563

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.644 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 375.014984
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0009000000-09e8bd3ccbfe1e5fd5bc
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.8 3780 26
  195.5 1588 11
  253.2 1740 12
  282.0 16062 112
  300.0 2327 16
  302.8 3653 26
  325.0 142933 999
  345.0 12514 87
  355.1 5589 39
  375.0 6946 49
//