ACCESSION: MSBNK-Keio_Univ-KO003125
RECORD_TITLE: 5-Hydroxyindoleacetic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-3900000000-42fd55964480ac872c0e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  30.700 14851.5 12
  43.100 49505.0 39
  55.200 74257.5 59
  57.500 69307.0 55
  59.000 49505.0 39
  68.900 123762.5 98
  70.400 39604.0 31
  70.900 69307.0 55
  73.300 99010.0 79
  78.700 14851.5 12
  80.400 39604.0 31
  83.400 153465.5 122
  87.900 59406.0 47
  90.700 84158.5 67
  91.700 64356.5 51
  95.300 34653.5 28
  97.100 89109.0 71
  100.800 59406.0 47
  105.000 267327.0 212
  111.200 113861.5 90
  115.300 84158.5 67
  116.800 14851.5 12
  119.000 262376.5 208
  131.200 34653.5 28
  133.500 39604.0 31
  133.900 1257427.0 999
  142.200 178218.0 142
  146.000 118812.0 94
  157.300 183168.5 146
  175.100 267327.0 212
//