ACCESSION: MSBNK-Keio_Univ-KO003207
RECORD_TITLE: 3-Indolebutyric 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 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 10 V

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

PK$SPLASH: splash10-0f79-1930000000-d04d53f6788d45ef881f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  46.200 59406.0 25
  50.100 108911.0 46
  67.800 39604.0 17
  78.200 79208.0 33
  81.900 143564.5 60
  83.000 89109.0 37
  83.800 29703.0 12
  98.900 54455.5 23
  104.900 39604.0 17
  107.300 9901.0 4
  110.600 24752.5 10
  112.900 84158.5 35
  114.200 34653.5 15
  127.200 148515.0 62
  140.100 519802.5 219
  141.500 29703.0 12
  143.100 39604.0 17
  144.200 257426.0 108
  145.300 54455.5 23
  155.000 108911.0 46
  158.000 297030.0 125
  159.300 603961.0 254
  167.800 59406.0 25
  169.300 346535.0 146
  170.000 143564.5 60
  172.100 178218.0 75
  173.600 14851.5 6
  185.900 485149.0 204
  187.200 1910893.0 803
  204.200 2376240.0 999
//