MassBank Record: PB000513



 Indoleacetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000513
RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fsi-2900000000-be6e948ec5c1c4c29ce3 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 39.022 16.441 0 41.038 12.330 0 43.015 18.496 0 45.032 18.496 0 51.018 18.496 0 52.015 26.716 1 53.040 16.441 0 55.018 34.936 2 55.056 88.368 7 59.048 18.496 0 62.930 166.461 15 63.020 154.131 14 64.030 14.386 0 64.928 125.360 11 65.038 844.636 83 66.046 139.745 12 67.053 55.487 4 71.049 34.936 2 76.029 1013.152 100 77.037 1999.589 198 78.044 639.129 62 79.040 922.729 91 80.054 22.606 1 81.076 20.551 1 89.038 4720.510 471 90.042 834.361 82 91.053 1037.813 102 92.052 76.038 6 93.030 90.423 8 94.039 34.936 2 95.049 297.986 28 97.056 10.275 0 98.987 69.873 5 101.037 18.496 0 102.045 145.910 13 103.055 5051.377 504 104.046 5316.482 530 105.057 6557.748 654 106.058 166.461 15 111.048 18.496 0 114.037 20.551 1 115.042 396.630 38 116.049 3594.328 358 117.057 4420.469 441 118.066 191.122 18 119.068 18.496 0 120.081 41.102 3 121.065 637.074 62 128.046 353.473 34 129.048 39.046 2 130.063 10000.000 999 131.068 184.957 17 132.041 1165.228 115 133.051 4845.869 483 134.059 295.931 28 143.030 78.093 6 144.047 271.270 26 146.059 92.478 8 146.087 16.441 0 147.068 135.635 12 148.074 113.029 10 149.014 16.441 0 158.059 24.661 1 161.050 67.818 5 //