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MassBank Record: KO000453

Chlorzoxazone; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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