MassBank Record: MT000129



 Indolelactic acid; LC-ESI-IT; MS2; m/z: 206.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000129
RECORD_TITLE: Indolelactic acid; LC-ESI-IT; MS2; m/z: 206.1; [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$NAME: Indolelactic acid CH$NAME: indolelactate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C11H11NO3 CH$EXACT_MASS: 205.07389 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O CH$IUPAC: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) CH$LINK: CAS 832-97-3 CH$LINK: HMDB HMDB00671 CH$LINK: KEGG C02043 CH$LINK: INCHIKEY XGILAAMKEQUXLS-UHFFFAOYSA-N
AC$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 206.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-01p9-0900000000-a21984d35288538673d9 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 87.2 0.3 3 118.1 4.4 44 119.2 0.3 3 130.1 7.0 70 131.2 0.6 6 132.2 0.2 2 144.2 0.8 8 146.1 3.7 37 147.2 0.3 3 149.1 0.2 2 160.1 65.2 651 161.1 3.0 30 170.1 3.9 39 171.2 0.4 4 174.1 0.4 4 187.2 0.5 5 188.1 100.0 999 189.1 5.3 53 206.1 0.2 2 //