ACCESSION: MSBNK-Keio_Univ-KO000454
RECORD_TITLE: Chlorzoxazone; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001i-4900000000-b7b03cbc9d434e2b03f2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  35.200 5935649.5 145
  42.000 1282179.5 31
  49.300 113861.5 3
  50.200 1534655.0 37
  54.100 64356.5 2
  58.900 9901.0 1
  61.100 34653.5 1
  62.700 44554.5 1
  76.200 13430706.5 327
  77.200 361386.5 9
  79.000 79208.0 2
  80.200 19802.0 1
  81.900 356436.0 9
  88.600 79208.0 2
  89.100 1331684.5 32
  95.500 39604.0 1
  104.200 2673270.0 65
  105.000 301980.5 7
  125.100 376238.0 9
  131.000 74257.5 2
  131.900 40980239.0 999
  168.000 5534659.0 135
//