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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)

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
CH$LINK: COMPTOX DTXSID5020738

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
//

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