ACCESSION: MSBNK-Keio_Univ-KO003215
RECORD_TITLE: Indoleacetic 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 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 40 V

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

PK$SPLASH: splash10-053r-9600000000-d9258b3c6b5c6f748f6e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.000 24752.5 185
  43.200 39604.0 296
  45.000 34653.5 259
  55.100 79208.0 592
  57.200 54455.5 407
  66.600 14851.5 111
  69.900 14851.5 111
  72.100 24752.5 185
  77.200 34653.5 259
  79.100 29703.0 222
  81.400 74257.5 555
  102.800 49505.0 370
  103.200 29703.0 222
  104.600 19802.0 148
  117.000 24752.5 185
  130.300 133663.5 999
  132.900 39604.0 296
//