ACCESSION: MSBNK-Keio_Univ-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: 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 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.
  35.300 89109.0 1
  76.200 158416.0 1
  89.000 29703.0 1
  104.100 168317.0 1
  107.900 9901.0 1
  109.800 405941.0 1
  114.600 19802.0 1
  123.400 74257.5 1
  124.800 143564.5 1
  130.700 29703.0 1
  131.900 65188184.0 103
  150.800 19802.0 1
  152.900 64356.5 1
  165.300 29703.0 1
  166.800 316832.0 1
  167.600 98811980.0 155
  168.000 635267962.0 999
//