MassBank Record: ML000901



 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) \n

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$LINK: CHEMSPIDER 456
AC$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 //