ACCESSION: MSBNK-MSSJ-MSJ03017
RECORD_TITLE: Chlorzoxazone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 V; [M-H]-
DATE: 2023.04.05
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 20230405-1.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$NAME: Chlorzoxazone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₇H₄ClNO₂
CH$EXACT_MASS: 168.993053
CH$SMILES: C1=CC2=C(C=C1Cl)NC(=O)O2
CH$IUPAC: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
CH$LINK: CAS 95-25-0
CH$LINK: CHEMSPIDER 2632
CH$LINK: INCHIKEY TZFWDZFKRBELIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2733

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.312 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 167.985776
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9300000000-22500480ee52f58ef4e9
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  26.2 2650 90
  35.1 29339 999
  42.1 8335 284
  50.0 7217 246
  54.0 479 16
  60.5 819 28
  61.2 1083 37
  64.9 1667 57
  76.1 2682 91
  81.9 1468 50
  104.3 398 14
  131.9 5888 200
  167.8 13168 448
//