ACCESSION: MSBNK-Keio_Univ-KO003213
RECORD_TITLE: Indoleacetic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004l-5900000000-5794fbea4ecd216eeeb8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  36.200 54455.5 113
  43.100 34653.5 72
  50.000 321782.5 669
  70.900 24752.5 51
  73.800 14851.5 31
  81.100 188119.0 391
  83.100 79208.0 165
  85.100 94059.5 196
  87.200 34653.5 72
  90.800 34653.5 72
  95.300 113861.5 237
  96.800 59406.0 124
  98.200 39604.0 82
  99.300 158416.0 330
  100.400 39604.0 82
  103.300 14851.5 31
  106.900 24752.5 51
  109.000 69307.0 144
  113.300 118812.0 247
  114.200 44554.5 93
  115.000 59406.0 124
  116.100 49505.0 103
  116.900 14851.5 31
  123.100 212871.5 443
  124.600 29703.0 62
  126.000 79208.0 165
  127.100 54455.5 113
  129.900 480198.5 999
  141.100 376238.0 783
  143.400 39604.0 82
  144.000 133663.5 278
  148.000 44554.5 93
  158.200 24752.5 51
  159.000 113861.5 237
  176.300 207921.0 433
//