MassBank Record: PB000514



 Indoleacetic 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: PB000514
RECORD_TITLE: Indoleacetic 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: 275
COMMENT: CONFIDENCE: confident structure

CH$NAME: Indoleacetic acid CH$NAME: 2-(1H-indol-3-yl)acetic acid CH$COMPOUND_CLASS: Natural Product; Indole CH$FORMULA: C10H9NO2 CH$EXACT_MASS: 175.06333 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N CH$LINK: KEGG C00954 CH$LINK: PUBCHEM CID:802
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: splash10-0ufr-8900000000-e75b551fddf1fe5a8a97 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 39.021 48.695 3 41.040 16.232 0 43.014 25.700 1 45.029 14.879 0 50.015 223.184 21 51.023 545.110 53 52.029 181.253 17 53.046 36.521 2 55.015 22.995 1 55.055 40.579 3 57.936 24.347 1 62.017 32.463 2 62.928 143.379 13 63.022 885.973 87 64.026 89.274 7 64.928 79.805 6 65.038 1017.178 100 66.044 246.179 23 67.055 35.168 2 75.022 93.332 8 76.028 1468.957 145 77.037 10000.000 999 78.045 1813.878 180 79.041 1479.778 146 80.044 27.053 1 80.978 20.289 1 88.026 106.858 9 89.038 4405.519 439 90.045 1747.599 173 91.052 722.305 71 92.060 22.995 1 93.032 22.995 1 94.042 73.042 6 95.049 1460.841 145 96.046 43.284 3 98.985 31.111 2 101.040 120.384 11 102.045 568.105 55 103.055 7290.680 728 104.049 6504.802 649 105.056 3244.961 323 106.060 102.800 9 114.035 114.974 10 115.041 302.989 29 116.048 635.736 62 117.058 2018.125 200 118.065 68.984 5 119.040 20.289 1 121.067 123.089 11 128.046 681.726 67 129.050 150.142 14 130.063 5188.692 517 131.068 86.568 7 132.043 359.800 34 133.050 651.968 64 134.055 51.400 4 143.031 14.879 0 144.052 16.232 0 146.060 60.868 5 //