ACCESSION: MSBNK-Keio_Univ-KO003208
RECORD_TITLE: 3-Indolebutyric 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 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 20 V

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

PK$SPLASH: splash10-002u-2900000000-e52b6e60b86d650a9c2e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  45.800 113861.5 191
  56.900 24752.5 42
  70.600 49505.0 83
  71.300 24752.5 42
  74.700 39604.0 67
  78.300 29703.0 50
  80.800 29703.0 50
  83.100 89109.0 150
  84.800 44554.5 75
  88.900 34653.5 58
  94.900 39604.0 67
  95.900 64356.5 108
  98.000 44554.5 75
  98.900 64356.5 108
  102.900 19802.0 33
  107.100 44554.5 75
  109.100 148515.0 250
  110.900 19802.0 33
  112.900 148515.0 250
  123.000 113861.5 191
  126.100 138614.0 233
  127.100 287129.0 483
  130.100 39604.0 67
  133.500 14851.5 25
  140.100 272277.5 458
  140.900 84158.5 142
  144.000 207921.0 350
  145.200 74257.5 125
  151.100 59406.0 100
  155.100 108911.0 183
  158.200 24752.5 42
  168.100 108911.0 183
  169.300 178218.0 300
  170.300 123762.5 208
  186.100 594060.0 999
  187.000 133663.5 225
  187.600 29703.0 50
  204.500 311881.5 524
//