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MassBank Record: MSBNK-MetaboLights-ML004651

L-alanyl-L-alanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MetaboLights-ML004651
RECORD_TITLE: L-alanyl-L-alanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 46

CH$NAME: L-alanyl-L-alanine
CH$NAME: (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.0848
CH$SMILES: C[C@H](N)C(O)=N[C@@H](C)C(=O)O
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
CH$LINK: CHEBI 72816
CH$LINK: PUBCHEM CID:5484352
CH$LINK: INCHIKEY DEFJQIDDEAULHB-IMJSIDKUSA-N
CH$LINK: CHEMSPIDER 4588478
CH$LINK: COMPTOX DTXSID00173127

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 159.0774
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0a4i-1900000000-aa8342d1ab06c77f2b33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.0565 C3H7N2O- 1 87.0564 1.42
  88.0405 C3H6NO2- 1 88.0404 0.66
  98.0612 C5H8NO- 1 98.0611 0.23
  99.0564 C4H7N2O- 1 99.0564 0.44
  113.0722 C5H9N2O- 1 113.072 1.53
  115.0877 C5H11N2O- 1 115.0877 0.38
  141.067 C6H9N2O2- 1 141.067 0.35
  159.0775 C6H11N2O3- 1 159.0775 0.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  87.0565 4283.7 15
  88.0405 49058.3 172
  98.0612 2920.2 10
  99.0564 539.1 1
  113.0722 420.4 1
  115.0877 41965.5 147
  141.067 787.1 2
  159.0775 284272.6 999
//

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