ACCESSION: MSBNK-Keio_Univ-KO003126
RECORD_TITLE: 5-Hydroxyindoleacetic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H057

CH$NAME: 5-Hydroxy-3-indoleaceacetate
CH$NAME: 5-Hydroxyindoleacetate
CH$NAME: 5-Hydroxyindoleacetic acid
CH$COMPOUND_CLASS: N/A
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$LINK: KEGG C05635
CH$LINK: PUBCHEM SID:7946
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50861582

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000x-6900000000-61fc171a48c42517d25f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  20.400 14851.5 27
  40.700 19802.0 37
  54.900 74257.5 137
  65.100 44554.5 82
  66.800 14851.5 27
  68.900 74257.5 137
  70.300 19802.0 37
  72.900 64356.5 119
  79.300 49505.0 92
  87.800 49505.0 92
  91.300 128713.0 238
  91.900 341584.5 632
  105.200 148515.0 275
  107.300 64356.5 119
  115.100 19802.0 37
  117.200 64356.5 119
  119.100 173267.5 321
  131.100 19802.0 37
  131.700 9901.0 18
  134.000 539604.5 999
  141.000 29703.0 55
  142.300 94059.5 174
//