MassBank Record: MSBNK-Keio_Univ-KO000453
ACCESSION: MSBNK-Keio_Univ-KO000453
RECORD_TITLE: Chlorzoxazone; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C042
CH$NAME: Chlorzoxazone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4ClNO2
CH$EXACT_MASS: 168.99306
CH$SMILES: O=C(O1)Nc(c2)c(ccc(Cl)2)1
CH$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: KEGG
C07931
CH$LINK: NIKKAJI
J3.950K
CH$LINK: PUBCHEM
SID:10133
CH$LINK: INCHIKEY
TZFWDZFKRBELIQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9022813
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00lr-0900000000-004a71f655e522e841de
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
35.200 2900993.0 16
42.200 391089.5 2
50.200 89109.0 1
62.700 34653.5 1
76.100 11163377.5 61
77.100 118812.0 1
78.700 69307.0 1
81.000 49505.0 1
88.300 89109.0 1
89.300 480198.5 3
94.800 19802.0 1
104.100 3915845.5 21
105.200 495050.0 3
110.000 64356.5 1
115.300 19802.0 1
124.800 955446.5 5
130.400 49505.0 1
131.900 183312064.5 999
133.000 24752.5 1
166.400 69307.0 1
168.100 120945665.5 659
//
system version 2.2.6-SNAPSHOT