MassBank Record: PB000522



 Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000522
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:50 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 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-1900000000-b5ca37dc8dd19df79bca PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 45.032 51.465 4 65.038 39.428 2 75.022 54.606 4 77.037 1045.708 103 78.037 53.908 4 79.052 241.800 23 89.035 466.853 45 90.044 1991.277 198 91.051 284.717 27 95.048 139.044 12 101.038 116.364 10 102.046 102.931 9 103.054 1502.966 149 104.050 759.072 74 105.063 194.696 18 115.052 58.618 4 116.048 376.657 36 117.057 10000.000 999 118.050 1380.844 137 119.043 100.314 9 128.047 185.101 17 129.045 125.436 11 130.062 346.301 33 132.041 302.687 29 133.061 1016.225 100 134.061 60.363 5 144.039 55.129 4 145.049 2742.498 273 146.058 351.186 34 160.075 697.837 68 //