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MassBank Record: KO000167

2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000167
RECORD_TITLE: 2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A110

CH$NAME: a-Aminoadipate
CH$NAME: L-alpha-Aminoadipic acid
CH$NAME: L-2-Aminoadipate
CH$NAME: L-2-Aminohexanedioate
CH$NAME: L-alpha-Aminoadipate
CH$NAME: L-2-Aminoadipic acid
CH$NAME: 2-Aminoadipic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11NO4
CH$EXACT_MASS: 161.06881
CH$SMILES: OC(=O)CCC[C@H](N)C(O)=O
CH$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)/t4-/m0/s1
CH$LINK: CAS 542-32-5
CH$LINK: CHEBI 17082
CH$LINK: KEGG C00956
CH$LINK: NIKKAJI J38.125J
CH$LINK: PUBCHEM SID:4207
CH$LINK: INCHIKEY OYIFNHCXNCRBQI-BYPYZUCNSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-1900000000-d494e215372d6ce27ebe
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.300 44554.5 3
  67.500 24752.5 2
  69.700 99010.0 8
  70.500 19802.0 2
  72.500 14851.5 1
  95.800 108911.0 8
  98.100 3980202.0 304
  99.200 84158.5 6
  114.000 425743.0 33
  116.200 13069320.0 999
  117.900 59406.0 5
  124.000 94059.5 7
  126.900 19802.0 2
  141.900 9866346.5 754
  160.100 6391095.5 489
//

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