ACCESSION: MSBNK-Keio_Univ-KO002259
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-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 20 V

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

PK$SPLASH: splash10-0002-9500000000-9bc9f1821c3181680993
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.200 212871.5 8
  56.200 262376.5 10
  67.000 84158.5 3
  68.900 69307.0 3
  70.000 693070.0 26
  71.200 173267.5 7
  71.800 34653.5 1
  73.300 49505.0 2
  75.200 24752.5 1
  81.000 143564.5 5
  83.000 94059.5 4
  84.200 44554.5 2
  85.100 252475.5 10
  86.200 79208.0 3
  88.100 34653.5 1
  88.900 108911.0 4
  93.100 44554.5 2
  98.000 26331709.5 999
  98.900 851486.0 32
  99.900 84158.5 3
  100.300 34653.5 1
  101.700 212871.5 8
  102.400 84158.5 3
  108.900 346535.0 13
  112.800 29703.0 1
  116.200 8797038.5 334
  117.000 9901.0 1
  125.900 84158.5 3
  127.100 1099011.0 42
  144.200 4371291.5 166
  145.000 623763.0 24
  162.300 1074258.5 41
//