ACCESSION: MSBNK-Metabolon-MT000130
RECORD_TITLE: 3-Indolepropionic acid; LC-ESI-IT; MS2; m/z: 190.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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
CH$LINK: COMPTOX DTXSID7061192

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
//