ACCESSION: MSBNK-Keio_Univ-KO001150
RECORD_TITLE: 4-Hydroxy-3-methoxybenzoic acid; LC-ESI-QQ; MS2; CE:10 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: 168.04226
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$LINK: KEGG C06672
CH$LINK: NIKKAJI J5.337F
CH$LINK: PUBCHEM SID:8897
CH$LINK: INCHIKEY WKOLLVMJNQIZCI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6059522

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 10 V

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

PK$SPLASH: splash10-014i-0900000000-105f33777cee542cf6df
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.000 24752.5 1
  104.800 24752.5 1
  107.800 148515.0 9
  123.000 732674.0 42
  127.100 74257.5 4
  130.700 14851.5 1
  152.200 297030.0 17
  167.400 17341601.5 999
//