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MassBank Record: KO000168

2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000168
RECORD_TITLE: 2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014i-3900000000-6d502516af9ae97cad99
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.400 24752.5 11
  43.400 19802.0 9
  57.800 29703.0 13
  58.800 84158.5 38
  68.100 133663.5 60
  95.700 39604.0 18
  96.200 138614.0 62
  98.100 618812.5 277
  99.100 24752.5 11
  114.200 94059.5 42
  116.200 2232675.5 999
  124.300 9901.0 4
  141.800 341584.5 153
  159.700 19802.0 9
//

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