ACCESSION: MSBNK-IPB_Halle-PB001384
RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 561
COMMENT: CONFIDENCE confident structure

CH$NAME: 5-Hydroxyindole-3-acetic acid
CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₁₀H₉NO₃
CH$EXACT_MASS: 191.05824
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1826
CH$LINK: COMPTOX DTXSID50861582

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-9400000000-e3bed6bf3a283d372f93
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.027 67.202 5
  41.037 181.104 17
  43.054 44.219 3
  51.024 233.811 22
  52.022 53.056 4
  53.011 50.926 4
  55.021 93.643 8
  56.068 27.003 1
  59.049 25.470 1
  63.027 138.910 12
  65.038 7024.101 701
  66.038 177.890 16
  67.044 57.981 4
  70.968 59.343 4
  72.927 89.277 7
  75.022 787.985 77
  77.038 1058.680 104
  78.044 539.294 52
  79.042 121.516 11
  89.039 552.567 54
  90.045 653.510 64
  91.056 10000.000 999
  92.057 362.906 35
  92.081 65.176 5
  93.050 71.638 6
  95.056 200.349 19
  96.054 109.151 9
  101.043 371.289 36
  102.046 302.235 29
  103.047 69.787 5
  104.054 488.998 47
  105.049 294.062 28
  106.042 87.321 7
  116.050 550.821 54
  117.059 4083.130 407
  118.066 1901.502 189
  119.026 47.363 3
  119.052 744.324 73
  120.049 129.445 11
  128.052 652.812 64
  129.049 285.086 27
  130.042 111.806 10
  133.056 116.416 10
  144.054 58.226 4
  145.052 101.886 9
  146.060 1814.181 180
//