MassBank Record: PB000626



 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) \n

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$LINK: PUBCHEM CID:11370
AC$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 //