MassBank Record: KO001218

Home Search Record Index Data Privacy Imprint

3-Indolebutyric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID8032623
CH$LINK: INCHIKEY JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: KEGG C11284
CH$LINK: NIKKAJI J2.525I
CH$LINK: PUBCHEM SID:13461

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.
  58.9 554456.0 243.0
  70.9 49505.0 22.0
  72.7 69307.0 30.0
  116.3 2277230.0 999.0
  128.7 89109.0 39.0
  129.0 158416.0 69.0
  130.2 138614.0 61.0
  142.0 99010.0 43.0
  156.0 133664.0 59.0
  158.0 386139.0 169.0
  184.3 108911.0 48.0
  202.0 207921.0 91.0
//