ACCESSION: MSBNK-Keio_Univ-KO003210
RECORD_TITLE: 3-Indolebutyric 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 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 40 V

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

PK$SPLASH: splash10-017j-9500000000-8e79159a3b4ebf3488d8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  42.900 69307.0 538
  46.100 74257.5 576
  55.100 39604.0 307
  63.800 29703.0 231
  66.900 34653.5 269
  67.800 44554.5 346
  69.000 44554.5 346
  69.800 24752.5 192
  78.900 44554.5 346
  80.100 59406.0 461
  81.000 84158.5 653
  85.400 49505.0 384
  90.700 14851.5 115
  97.900 84158.5 653
  105.800 39604.0 307
  109.700 14851.5 115
  110.500 19802.0 154
  112.900 14851.5 115
  117.000 84158.5 653
  126.700 34653.5 269
  129.800 128713.0 999
  142.700 14851.5 115
  153.200 14851.5 115
  168.200 34653.5 269
//