ACCESSION: MSBNK-IPB_Halle-PB000624
RECORD_TITLE: o-Anisic acid; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-3900000000-d6fc6b20fe7614a09f5c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.039 2646.401 263
  79.055 632.991 62
  92.026 432.722 42
  95.051 552.526 54
  105.040 337.059 32
  107.049 133.214 12
  120.024 180.599 17
  135.045 10000.000 999
//