ACCESSION: MSBNK-MSSJ-MSJ01692
RECORD_TITLE: Haloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-053r-0973000000-4b7dfdbfff75589e4ea3
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  44.5 941 33
  45.3 941 33
  56.1 1410 49
  104.2 3687 128
  105.3 7035 245
  109.2 9310 324
  117.3 470 16
  121.9 913 32
  123.3 1347 47
  124.1 3587 125
  130.2 6607 230
  133.1 3191 111
  134.3 2698 94
  135.4 1854 64
  157.9 3771 131
  162.2 2825 98
  167.1 470 16
  169.9 1800 63
  179.2 3010 105
  184.0 28718 999
  189.9 470 16
  194.1 753 26
  197.3 3516 122
  198.1 470 16
  205.0 1413 49
  206.1 5761 200
  208.0 470 16
  209.1 8215 286
  210.1 11980 417
  211.1 2574 90
  216.3 470 16
  225.2 4651 162
  226.2 22604 786
  235.1 1841 64
  236.0 2144 75
  236.8 704 24
  258.3 6511 226
  261.1 2251 78
  271.9 1885 66
  278.2 1885 66
  289.1 941 33
  303.2 6948 242
  304.1 2153 75
  305.3 1885 66
  312.2 1885 66
  313.1 941 33
  317.4 1885 66
  333.1 18916 658
  377.5 1266 44
//