ACCESSION: MSBNK-Keio_Univ-KO001550
RECORD_TITLE: Orcinol; 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 O013

CH$NAME: Orcinol
CH$NAME: 5-Methyl-1,3-benzenediol
CH$NAME: 3,5-Dihydroxytoluene
CH$NAME: 5-Methylresorcinol
CH$NAME: 3,5-Toluenediol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈O₂
CH$EXACT_MASS: 124.05243
CH$SMILES: Cc(c1)cc(O)cc(O)1
CH$IUPAC: InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
CH$LINK: CAS 504-15-4
CH$LINK: CHEBI 16536
CH$LINK: KEGG C00727
CH$LINK: NIKKAJI J6.215D
CH$LINK: PUBCHEM SID:3992
CH$LINK: INCHIKEY OIPPWFOQEKKFEE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2060123

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$FOCUSED_ION: PRECURSOR_M/Z 123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001l-9000000000-e9d7ebc1a43c54341adc
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  38.900 94059.5 11
  41.000 6925749.5 800
  57.000 14851.5 2
  59.100 193069.5 22
  62.900 54455.5 6
  64.300 14851.5 2
  77.200 490099.5 57
  79.100 2089111.0 241
  81.200 8648523.5 999
  82.800 39604.0 5
  123.000 737624.5 85
//