MassBank Record: KO001151

Home Search Record Index Data Privacy Imprint

4-Hydroxy-3-methoxybenzoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001151
RECORD_TITLE: 4-Hydroxy-3-methoxybenzoic acid; 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 H115

CH$NAME: 4-Hydroxy-3-methoxybenzoate
CH$NAME: 4-Hydroxy-3-methoxybenzoic acid
CH$NAME: Vanillate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.04225999999999885403667576611042022705078125
CH$SMILES: COc(c1)c(O)ccc(C(O)=O)1
CH$IUPAC: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
CH$LINK: CAS 121-34-6
CH$LINK: CHEBI 30816
CH$LINK: COMPTOX DTXSID6059522
CH$LINK: INCHIKEY WKOLLVMJNQIZCI-UHFFFAOYSA-N
CH$LINK: KEGG C06672
CH$LINK: NIKKAJI J5.337F
CH$LINK: PUBCHEM SID:8897

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$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05fr-1900000000-c4ce596998934098267b
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.200 74257.5 16
  78.700 44554.5 10
  83.100 148515.0 32
  91.000 1084159.5 232
  108.300 2539606.5 544
  123.300 4663371.0 999
  137.200 34653.5 7
  151.000 44554.5 10
  152.200 1886140.5 404
  166.900 1099011.0 235
//