ACCESSION: MSBNK-MSSJ-MSJ01697
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.644 min
AC$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$SPLASH: splash10-004i-5279000000-dd1d53b6b028731a9dea
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.2 1740 50
  79.0 24240 700
  93.1 434 13
  95.1 868 25
  102.1 2188 63
  116.0 1169 34
  128.0 1169 34
  181.9 868 25
  195.8 8957 259
  208.9 868 25
  216.8 1738 50
  222.3 830 24
  244.9 2019 58
  269.8 434 13
  272.0 434 13
  280.7 1053 30
  282.1 14189 410
  283.0 2059 59
  287.9 4575 132
  296.9 2077 60
  297.9 2057 59
  299.9 2908 84
  303.1 2908 84
  310.2 868 25
  312.1 1169 34
  323.8 1643 47
  325.0 34604 999
  345.1 868 25
  354.8 1169 34
//