ACCESSION: MSBNK-MSSJ-MSJ03016
RECORD_TITLE: Chlorzoxazone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.312 min
AC$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$SPLASH: splash10-0019-9500000000-7dc8bce3cf057a606e6a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  26.2 4200 119
  35.0 35166 999
  42.1 4361 124
  49.1 1718 49
  50.1 8919 253
  54.1 761 22
  60.9 1581 45
  76.0 9850 280
  77.2 456 13
  82.1 759 22
  103.7 781 22
  132.0 21634 615
  162.2 510 14
  167.9 15883 451
//