ACCESSION: MSBNK-Keio_Univ-KO001218
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1900000000-21352951c1447c77df39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.900 554456.0 243
  70.900 49505.0 22
  72.700 69307.0 30
  116.300 2277230.0 999
  128.700 89109.0 39
  129.000 158416.0 69
  130.200 138614.0 61
  142.000 99010.0 43
  156.000 133663.5 59
  158.000 386139.0 169
  184.300 108911.0 48
  202.000 207921.0 91
//