MassBank Record: KO001550



 Orcinol; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:3992
AC$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 //