MassBank Record: KO001219



 3-Indolebutyric acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001219
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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 202 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-2900000000-184013bb3b879000bdf1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.200 232673.5 248 78.600 14851.5 16 116.200 935644.5 999 127.700 24752.5 26 130.200 49505.0 53 142.000 49505.0 53 155.700 44554.5 48 //