ACCESSION: MSBNK-MetaboLights-ML004601
RECORD_TITLE: L-alanyl-L-alanine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
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 POSITIVE
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 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 161.0922
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921
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$SPLASH: splash10-0006-9100000000-e7365ff586d713020d66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0298 H5N2O3+ 1 81.0295 4.59
  90.0547 C3H8NO2+ 1 90.055 -2.39
  113.0233 C5H5O3+ 1 113.0233 0.17
  115.0863 C5H11N2O+ 1 115.0866 -2.69
  174.0518 C5H8N3O4+ 1 174.0509 4.99
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0298 2853.9 18
  90.0547 155775.8 999
  113.0233 7627.3 48
  115.0863 20260.7 129
  174.0518 3988 25
//