MassBank Record: KO000452

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Chlorzoxazone; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000452
RECORD_TITLE: Chlorzoxazone; LC-ESI-QQ; MS2; CE:20 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: COMPTOX DTXSID9022813
CH$LINK: INCHIKEY TZFWDZFKRBELIQ-UHFFFAOYSA-N
CH$LINK: KEGG C07931
CH$LINK: NIKKAJI J3.950K
CH$LINK: PUBCHEM SID:10133

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-c7ee77e191a097d4e0ba
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  35.3 89109.0 1.0
  76.2 158416.0 1.0
  89.0 29703.0 1.0
  104.1 168317.0 1.0
  107.9 9901.0 1.0
  109.8 405941.0 1.0
  114.6 19802.0 1.0
  123.4 74257.5 1.0
  124.8 143564.0 1.0
  130.7 29703.0 1.0
  131.9 6.51882E7 103.0
  150.8 19802.0 1.0
  152.9 64356.5 1.0
  165.3 29703.0 1.0
  166.8 316832.0 1.0
  167.6 9.8812E7 155.0
  168.0 6.35267968E8 999.0
//