ACCESSION: MSBNK-Keio_Univ-KO001152
RECORD_TITLE: 4-Hydroxy-3-methoxybenzoic acid; 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 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 30 V

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

PK$SPLASH: splash10-0a4l-5900000000-51df94e7bb7b909f6469
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.000 29703.0 10
  65.200 282178.5 91
  74.700 14851.5 5
  80.200 34653.5 11
  83.200 64356.5 21
  91.000 1970299.0 635
  94.200 9901.0 3
  108.200 3099013.0 999
  123.100 272277.5 88
  150.700 29703.0 10
  152.100 301980.5 97
//