ACCESSION: MSBNK-Keio_Univ-KO001153
RECORD_TITLE: 4-Hydroxy-3-methoxybenzoic acid; 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 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 40 V

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

PK$SPLASH: splash10-0a4i-9800000000-ecd60ac022f5fee1d5ef
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  40.800 34653.5 28
  59.300 29703.0 24
  62.900 103960.5 84
  65.200 509901.5 412
  74.600 14851.5 12
  78.700 19802.0 16
  83.300 54455.5 44
  91.100 519802.5 420
  108.300 1237625.0 999
//