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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)

ACCESSION: MT000129
RECORD_TITLE: Indolelactic acid; LC-ESI-IT; MS2; m/z: 206.1; [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$NAME: Indolelactic acid
CH$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$LINK: INCHIKEY XGILAAMKEQUXLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70862758

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
//

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