MassBank Record: KO009068

Home Search Record Index Data Privacy Imprint

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: 205.0738900000000057843863032758235931396484375
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 5.62 2
  105.1 5.38 2
  115.0 6.15 2
  116.2 10.54 4
  117.1 37.31 12
  118.1 11.84 4
  119.0 5.92 2
  120.2 2.62 1
  130.1 37.76 13
  130.9 3.77 1
  132.1 38.69 13
  133.1 203.53 68
  134.1 20.92 7
  145.0 478.13 159
  146.1 30.38 10
  148.1 14.31 5
  160.0 27.69 9
  161.1 3006.07 999
  162.2 1.23 1
  174.1 1.62 1
  178.0 2.38 1
  179.1 14.31 5
  187.1 34.84 12
  188.1 8.00 3
  204.4 1.46 1
  205.1 15.15 5
  232.0 9.23 3
  247.2 19.15 6
  248.1 4.54 2
  249.1 4.61 2
//