ACCESSION: MSBNK-MSSJ-MSJ01691
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 377.029538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-003r-0239000000-1fd198b32a1673034768
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  45.3 1412 21
  56.2 1124 17
  103.2 941 14
  109.3 4507 68
  122.2 899 14
  123.1 1687 26
  124.2 3137 48
  132.9 2729 41
  134.1 1138 17
  136.1 941 14
  158.2 2145 33
  184.1 9982 151
  198.0 941 14
  205.3 941 14
  206.4 3974 60
  208.1 941 14
  209.8 1848 28
  211.4 899 14
  226.2 21271 322
  227.3 3445 52
  237.2 3268 50
  257.8 2367 36
  299.4 2701 41
  303.0 936 14
  304.1 9950 151
  305.1 3738 57
  306.1 1304 20
  314.9 1800 27
  333.1 65895 999
  349.0 4712 71
  375.7 941 14
  377.1 19244 292
//