MassBank Record: KO003212

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Indoleacetic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID5020738
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: KEGG C00954
CH$LINK: NIKKAJI J5.156J
CH$LINK: PUBCHEM SID:4205

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.
  50.1 1118810.0 486.0
  54.0 262376.0 114.0
  68.2 2054460.0 892.0
  75.7 133664.0 58.0
  79.9 29703.0 13.0
  80.8 39604.0 17.0
  82.8 49505.0 21.0
  86.1 74257.5 32.0
  90.2 9901.0 4.0
  94.0 39604.0 17.0
  99.2 188119.0 82.0
  101.1 39604.0 17.0
  103.0 24752.5 11.0
  104.2 84158.5 37.0
  109.0 24752.5 11.0
  112.0 34653.5 15.0
  113.2 49505.0 21.0
  115.1 69307.0 30.0
  117.7 29703.0 13.0
  121.9 24752.5 11.0
  123.1 128713.0 56.0
  124.9 103960.0 45.0
  126.0 351486.0 153.0
  127.0 143564.0 62.0
  129.8 178218.0 77.0
  140.2 54455.5 24.0
  141.2 797030.0 346.0
  144.2 277228.0 120.0
  145.1 9901.0 4.0
  159.3 1742580.0 756.0
  176.2 2301980.0 999.0
//