ACCESSION: MSBNK-Keio_Univ-KO003212
RECORD_TITLE: Indoleacetic acid; LC-ESI-QQ; MS2; CE:10 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 I038

CH$NAME: Indole-3-acetate
CH$NAME: Indoleacetate
CH$NAME: Indoleacetic acid
CH$NAME: Indole-3-acetic acid
CH$COMPOUND_CLASS: N/A
CH$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: CAS 87-51-4
CH$LINK: CHEBI 16411
CH$LINK: KEGG C00954
CH$LINK: NIKKAJI J5.156J
CH$LINK: PUBCHEM SID:4205
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020738

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0kxr-5900000000-ba2eed29832f9ee48921
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.100 1118813.0 486
  54.000 262376.5 114
  68.200 2054457.5 892
  75.700 133663.5 58
  79.900 29703.0 13
  80.800 39604.0 17
  82.800 49505.0 21
  86.100 74257.5 32
  90.200 9901.0 4
  94.000 39604.0 17
  99.200 188119.0 82
  101.100 39604.0 17
  103.000 24752.5 11
  104.200 84158.5 37
  109.000 24752.5 11
  112.000 34653.5 15
  113.200 49505.0 21
  115.100 69307.0 30
  117.700 29703.0 13
  121.900 24752.5 11
  123.100 128713.0 56
  124.900 103960.5 45
  126.000 351485.5 153
  127.000 143564.5 62
  129.800 178218.0 77
  140.200 54455.5 24
  141.200 797030.5 346
  144.200 277228.0 120
  145.100 9901.0 4
  159.300 1742576.0 756
  176.200 2301982.5 999
//