MassBank Record: ML000901

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2-aminoadipic acid; 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: ML000901
RECORD_TITLE: 2-aminoadipic acid; 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 9

CH$NAME: 2-aminoadipic acid
CH$NAME: 2-aminohexanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H11NO4
CH$EXACT_MASS: 161.0688
CH$SMILES: NC(CCCC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
CH$LINK: CAS 1118-90-7
CH$LINK: CHEBI 37024
CH$LINK: LIPIDMAPS LMFA01170098
CH$LINK: PUBCHEM CID:469
CH$LINK: INCHIKEY OYIFNHCXNCRBQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 456
CH$LINK: COMPTOX DTXSID90862154

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$FOCUSED_ION: BASE_PEAK 162.0761
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0761
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$SPLASH: splash10-0002-9400000000-71832a0d1e49341749a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9975 H3O5+ 1 82.9975 -0.36
  98.0602 C5H8NO+ 1 98.06 2.04
  99.0443 C5H7O2+ 1 99.0441 2.16
  116.0709 C5H10NO2+ 1 116.0706 2.63
  144.066 C6H10NO3+ 1 144.0655 3.54
  162.0766 C6H12NO4+ 1 162.0761 3.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  82.9975 12123.9 1
  98.0602 9707912 999
  99.0443 112240.6 11
  116.0709 2866372.5 294
  144.066 1625783.5 167
  162.0766 263456.9 27
//