ACCESSION: MSBNK-MSSJ-MSJ01570
RECORD_TITLE: Cloxazolam; LC-ESI-QQ; MS; ESI; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.919 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0002-0009000000-874873d0a1e9102775a7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  135 17622 16
  263 13671 12
  279 39216 35
  281 78282 70
  283 32350 29
  289 11994 11
  297 11715 10
  313 16462 15
  317 93516 83
  319 69058 62
  320 17912 16
  321 13453 12
  345 23438 21
  347 1121076 999
  349 728616 649
  350 138546 123
  351 103559 92
  352 25464 23
  371 14643 13
  383 167565 149
  385 173768 155
  386 38877 35
  387 43059 38
  389 19771 18
  393 20363 18
  413 59130 53
  415 12644 11
  437 23176 21
  445 12105 11
  459 77032 69
  460 18637 17
  461 14115 13
//