ACCESSION: MSBNK-Keio_Univ-KO002292
RECORD_TITLE: beta-Ala-Lys; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 218
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-5a39101fb7012275ee9f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.800 113861.5 5
  55.200 242574.5 10
  56.300 797030.5 34
  60.100 29703.0 1
  67.100 831684.0 36
  68.000 14851.5 1
  69.000 143564.5 6
  70.100 128713.0 6
  72.000 94059.5 4
  74.100 118812.0 5
  80.100 24752.5 1
  81.200 64356.5 3
  82.100 113861.5 5
  84.300 23366360.0 999
  85.100 99010.0 4
  95.100 34653.5 1
  100.800 24752.5 1
  112.300 44554.5 2
  116.900 24752.5 1
  155.600 24752.5 1
//