ACCESSION: MSBNK-IPB_Halle-PB000625
RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 304
COMMENT: CONFIDENCE confident structure

CH$NAME: o-Anisic acid
CH$NAME: 2-methoxybenzoic acid
CH$COMPOUND_CLASS: Natural Product; benzenoid
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: COC1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: INCHIKEY ILUJQPXNXACGAN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11370
CH$LINK: COMPTOX DTXSID3060376

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-9000000000-616484432f9d11c3ac1e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.024 1627.149 161
  63.024 247.964 23
  64.032 814.480 80
  77.039 10000.000 999
  79.058 307.692 29
  92.027 7055.204 704
  95.053 1399.095 138
  105.044 675.113 66
  135.045 537.557 52
//