MassBank Record: MSBNK-MSSJ-MSJ03017
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
//