ACCESSION: MSBNK-MSSJ-MSJ01567
RECORD_TITLE: Cloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 V; [M+H]+
DATE: 2023.03.24
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 20230324.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$NAME: Cloxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₄Cl₂N₂O₂
CH$EXACT_MASS: 348.04323
CH$SMILES: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C17H14Cl2N2O2/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$LINK: CAS 24166-13-0
CH$LINK: CHEMSPIDER 2714
CH$LINK: INCHIKEY ZIXNZOBDFKSQTC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2816

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: 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 9.919 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 349.05050
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-0759000000-8c666be2d3d2e74cdaa5
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  45 6349 89
  56 3090 43
  77 749 10
  117 749 10
  125 5721 80
  126 2252 31
  133 3222 45
  138 2148 30
  139 1521 21
  140 42467 593
  149 878 12
  150 1099 15
  152 749 10
  158 1791 25
  165 4323 60
  166 7767 108
  168 2017 28
  177 749 10
  178 2336 33
  179 749 10
  181 749 10
  192 749 10
  206 1432 20
  214 4292 60
  226 1500 21
  227 6532 91
  228 3717 52
  235 1500 21
  240 749 10
  241 12965 181
  242 12764 178
  248 1499 21
  250 2150 30
  252 4661 65
  260 1500 21
  261 1124 16
  264 749 10
  275 1091 15
  276 3185 44
  277 1074 15
  287 1107 15
  295 749 10
  305 71564 999
  321 2252 31
  349 23336 326
//