ACCESSION: MSBNK-Keio_Univ-KO003209
RECORD_TITLE: 3-Indolebutyric 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 I025

CH$NAME: 3-Indolebutyrate
CH$NAME: Indolebutyric acid
CH$NAME: 3-Indolebutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
CH$IUPAC: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
CH$LINK: CAS 133-32-4
CH$LINK: CHEBI 33070
CH$LINK: CHEMPDB 3IB
CH$LINK: KEGG C11284
CH$LINK: NIKKAJI J2.525I
CH$LINK: PUBCHEM SID:13461
CH$LINK: INCHIKEY JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8032623

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$FOCUSED_ION: PRECURSOR_M/Z 204
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0032-8900000000-f17437c2c96f7f7f4ed2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.300 59406.0 387
  45.900 69307.0 451
  54.700 29703.0 193
  57.100 39604.0 258
  58.800 39604.0 258
  66.600 24752.5 161
  67.400 34653.5 226
  69.000 128713.0 838
  71.100 64356.5 419
  79.200 29703.0 193
  80.900 108911.0 709
  82.500 24752.5 161
  84.300 39604.0 258
  85.100 39604.0 258
  94.800 19802.0 129
  96.000 74257.5 483
  97.000 24752.5 161
  97.700 153465.5 999
  99.100 64356.5 419
  102.200 59406.0 387
  105.900 44554.5 290
  109.200 59406.0 387
  110.300 39604.0 258
  111.200 49505.0 322
  113.400 118812.0 773
  115.400 9901.0 64
  117.200 44554.5 290
  121.800 24752.5 161
  122.700 19802.0 129
  123.400 79208.0 516
  124.300 49505.0 322
  126.200 123762.5 806
  126.800 84158.5 548
  130.100 133663.5 870
  133.800 39604.0 258
  144.200 59406.0 387
  150.400 24752.5 161
  158.200 64356.5 419
  168.200 34653.5 226
  204.300 44554.5 290
//