ACCESSION: MSBNK-Keio_Univ-KO002288
RECORD_TITLE: beta-Ala-Lys; 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 A127

CH$NAME: b-Ala-Lys
CH$NAME: beta-Alanyl-L-lysine
CH$NAME: beta-Ala-Lys
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₉N₃O₃
CH$EXACT_MASS: 217.14264
CH$SMILES: NCCCC[C@@H](C(O)=O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1
CH$LINK: KEGG C05341
CH$LINK: PUBCHEM SID:7719
CH$LINK: INCHIKEY PLDCWKCPEXNWJH-ZETCQYMHSA-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$FOCUSED_ION: PRECURSOR_M/Z 218
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-7b406148f08c14c7a44b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.100 39604.0 1
  68.200 39604.0 1
  69.400 19802.0 1
  71.000 39604.0 1
  78.200 84158.5 1
  82.200 118812.0 1
  84.000 381188.5 2
  88.100 19802.0 1
  89.300 84158.5 1
  90.000 34653.5 1
  96.300 29703.0 1
  101.200 702971.0 4
  110.500 19802.0 1
  111.200 262376.5 2
  112.200 495050.0 3
  113.000 49505.0 1
  126.800 54455.5 1
  129.200 2074259.5 12
  130.000 351485.5 2
  140.000 39604.0 1
  141.200 49505.0 1
  144.800 24752.5 1
  147.000 366337.0 2
  150.100 262376.5 2
  152.800 9901.0 1
  155.200 103960.5 1
  156.500 24752.5 1
  158.400 148515.0 1
  163.200 99010.0 1
  165.000 69307.0 1
  168.000 321782.5 2
  169.300 69307.0 1
  171.200 396040.0 2
  182.100 34653.5 1
  183.300 475248.0 3
  186.200 207921.0 1
  189.500 64356.5 1
  200.300 5886144.5 34
  201.200 5148520.0 30
  218.300 172658588.5 999
//