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MassBank Record: KO001551

Orcinol; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001551
RECORD_TITLE: Orcinol; 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 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-1e34a7a3d17160a20637
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  39.300 103960.5 18
  41.100 5683174.0 999
  59.000 103960.5 18
  63.100 153465.5 27
  63.400 19802.0 3
  64.800 178218.0 31
  66.200 84158.5 15
  77.100 103960.5 18
  79.100 108911.0 19
  80.200 29703.0 5
  81.200 1381189.5 243
  123.400 29703.0 5
//

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