MassBank Record: MT000130



 3-Indolepropionic acid; LC-ESI-IT; MS2; m/z: 190.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000130
RECORD_TITLE: 3-Indolepropionic acid; LC-ESI-IT; MS2; m/z: 190.1; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 3-Indolepropionic acid CH$NAME: 3-indolepropionate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C11H11NO2 CH$EXACT_MASS: 189.07898 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCC(=O)O CH$IUPAC: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) CH$LINK: CAS 830-96-6 CH$LINK: HMDB HMDB02302 CH$LINK: INCHIKEY GOLXRNDWAUTYKT-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 190.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-00e9-0900000000-aa04863f4b124d617168 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 130.1 98.6 985 131.1 2.9 29 172.0 100.0 999 173.1 2.5 25 //