ACCESSION: MSBNK-Keio_Univ-KO002258
RECORD_TITLE: 2-Aminoadipic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-0900000000-d4647adf9bfd1817e2d0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  46.100 59406.0 1
  54.100 89109.0 2
  70.000 19802.0 1
  73.600 19802.0 1
  83.000 59406.0 1
  85.200 34653.5 1
  88.100 24752.5 1
  89.200 178218.0 4
  91.000 29703.0 1
  98.000 1891091.0 38
  98.800 207921.0 4
  102.400 222772.5 5
  103.300 24752.5 1
  108.000 64356.5 1
  109.300 287129.0 6
  111.500 108911.0 2
  112.800 79208.0 2
  113.500 19802.0 1
  116.300 4534658.0 92
  126.200 34653.5 1
  127.100 1227724.0 25
  129.800 153465.5 3
  144.100 7103967.5 144
  145.100 4960401.0 101
  162.100 49168366.0 999
//