MassBank Record: PB000626

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o-Anisic acid; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB000626
RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ikc-9000000000-d2000913539e4a48bd80
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.016 543.616 53
  51.024 10000.000 999
  54.047 278.129 26
  63.024 7648.546 763
  64.032 6489.675 647
  65.036 96.924 8
  77.039 6047.198 603
  81.040 181.205 17
  92.028 7286.135 727
  95.052 526.759 51
  105.043 189.633 17
//