MassBank Record: MSBNK-MSSJ-MSJ03016
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
//