MassBank Record: MSBNK-MSSJ-MSJ01694
ACCESSION: MSBNK-MSSJ-MSJ01694
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS; ESI; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: SOLVENT B methanol
PK$SPLASH: splash10-004i-0009000000-1c192f75d6ac0e81f740
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
100.9 34152 11
272.0 132602 43
274.0 125974 41
325.0 134853 44
327.0 111460 36
345.1 83171 27
347.1 88241 29
375.1 3081312 999
377.1 2758175 894
378.1 508025 165
379.1 53419 17
393.1 37817 12
411.1 48432 16
413.0 64273 21
415.0 31336 10
421.1 50136 16
423.1 40663 13
446.1 134101 43
448.1 151634 49
//