ACCESSION: MSBNK-Keio_Univ-KO002261
RECORD_TITLE: 2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:40 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-2-Aminoadipic acid
CH$NAME: L-2-Aminoadipate
CH$NAME: L-2-Aminohexanedioate
CH$NAME: L-alpha-Aminoadipate
CH$NAME: L-alpha-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-890ccb8ca31643098706
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.200 94059.5 21
  44.300 19802.0 4
  53.300 24752.5 6
  54.000 44554.5 10
  55.100 4450499.5 999
  56.300 2133665.5 479
  67.100 89109.0 20
  68.100 79208.0 18
  69.000 153465.5 34
  70.100 2495052.0 560
  70.800 99010.0 22
  72.900 163366.5 37
  79.900 39604.0 9
  81.000 99010.0 22
  83.400 19802.0 4
  84.800 54455.5 12
  98.000 1029704.0 231
  98.700 64356.5 14
//