ACCESSION: MSBNK-MSSJ-MSJ01693
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-057i-0951000000-60d448725cbde0e993c7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  29.5 941 55
  45.0 1435 84
  56.0 470 28
  78.5 276 16
  83.2 1349 79
  93.2 941 55
  104.1 3982 233
  105.1 7307 428
  109.0 5682 333
  122.2 3136 184
  123.0 1989 117
  124.0 2408 141
  129.4 1518 89
  130.2 5198 305
  133.1 1890 111
  134.1 5220 306
  135.2 941 55
  152.1 2785 163
  155.0 2408 141
  167.6 470 28
  172.1 376 22
  179.2 12785 749
  180.3 938 55
  181.0 899 53
  182.1 3695 217
  184.1 17046 999
  190.1 899 53
  197.1 449 26
  197.9 3331 195
  199.1 1349 79
  205.2 5214 306
  206.1 5775 338
  208.1 3301 193
  209.2 2612 153
  210.1 4035 236
  225.1 6064 355
  226.2 8533 500
  227.2 3006 176
  236.1 1266 74
  250.4 941 55
  258.1 4828 283
  276.1 1389 81
  277.8 1692 99
  284.9 941 55
  303.2 8722 511
  304.1 470 28
  332.5 4079 239
  376.9 470 28
//