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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)

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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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
//

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