MassBank Record: KO009068

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5-Methoxy-3-indoleacetic acid; LC-ESI-IT; MS3; m/z: 206/160; [M+H]+

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

ACCESSION: KO009068
RECORD_TITLE: 5-Methoxy-3-indoleacetic acid; LC-ESI-IT; MS3; m/z: 206/160; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M078
COMMENT: [MS2] KO009067

CH$NAME: 5-Methoxy-3-indoleacetate
CH$NAME: 5-Methoxyindoleacetate
CH$NAME: 5-Methoxy-3-indoleacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H11NO3
CH$EXACT_MASS: 205.07389
CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
CH$LINK: COMPTOX DTXSID70188268
CH$LINK: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N
CH$LINK: KEGG C05660
CH$LINK: PUBCHEM 7971

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 206/160
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-180323fe2fd29c1f5d75
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  102.9 5.619999885559082 2.0
  105.1 5.380000114440918 2.0
  115.0 6.150000095367432 2.0
  116.2 10.539999961853027 4.0
  117.1 37.310001373291016 12.0
  118.1 11.84000015258789 4.0
  119.0 5.920000076293945 2.0
  120.2 2.619999885559082 1.0
  130.1 37.7599983215332 13.0
  130.9 3.7699999809265137 1.0
  132.1 38.689998626708984 13.0
  133.1 203.52999877929688 68.0
  134.1 20.920000076293945 7.0
  145.0 478.1300048828125 159.0
  146.1 30.3799991607666 10.0
  148.1 14.3100004196167 5.0
  160.0 27.690000534057617 9.0
  161.1 3006.070068359375 999.0
  162.2 1.2300000190734863 1.0
  174.1 1.6200000047683716 1.0
  178.0 2.380000114440918 1.0
  179.1 14.3100004196167 5.0
  187.1 34.84000015258789 12.0
  188.1 8.0 3.0
  204.4 1.4600000381469727 1.0
  205.1 15.149999618530273 5.0
  232.0 9.229999542236328 3.0
  247.2 19.149999618530273 6.0
  248.1 4.539999961853027 2.0
  249.1 4.610000133514404 2.0
//