MassBank Record: PB000523



 Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:60 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000523
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:60 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: 277
COMMENT: CONFIDENCE: confident structure

CH$NAME: Methoxyindoleacetic acid CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid CH$COMPOUND_CLASS: Natural Product; Indole CH$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: INCHIKEY COCNDHOPIHDTHK-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:18986
AC$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 60 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-7900000000-ceb8e6c122bb9a4d3fbb PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 45.032 62.115 5 51.022 91.239 8 63.021 80.414 7 64.029 90.982 8 65.038 144.849 13 66.045 43.042 3 75.020 220.882 21 76.028 43.816 3 77.037 2544.911 253 78.035 301.554 29 79.052 220.367 21 89.037 3525.606 351 90.044 5894.224 588 91.050 756.205 74 92.024 121.395 11 93.053 25.516 1 94.039 32.733 2 95.048 305.420 29 96.046 41.754 3 101.038 172.943 16 102.043 225.264 21 103.052 930.436 92 104.049 1383.025 137 105.048 180.675 17 115.049 57.733 4 116.048 1362.149 135 117.057 10000.000 999 118.053 1416.531 140 119.044 143.045 13 120.047 26.289 1 128.049 112.116 10 129.043 125.003 11 130.062 213.923 20 132.043 183.510 17 133.063 296.399 28 134.058 31.702 2 144.041 55.929 4 145.049 779.144 76 146.056 170.107 16 160.075 123.457 11 //