ACCESSION: MSBNK-IPB_Halle-PB006062
RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2681
COMMENT: CONFIDENCE confident structure

CH$NAME: o-Anisic acid
CH$NAME: 2-methoxybenzoic acid
CH$COMPOUND_CLASS: Natural Product
CH$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$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-6aea479dc8cb85208bc7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  120.019 80.080 7
  133.028 10.010 0
  135.042 10000.000 999
  136.046 670.671 66
  137.047 10.010 0
//