ACCESSION: MSBNK-Keio_Univ-KO002291
RECORD_TITLE: beta-Ala-Lys; 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 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 40 V

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

PK$SPLASH: splash10-001i-9000000000-a8dd31fd9ceb0d562d99
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  30.100 49505.0 1
  40.700 29703.0 1
  55.300 183168.5 4
  56.200 341584.5 7
  59.100 29703.0 1
  60.300 29703.0 1
  67.100 579208.5 12
  67.600 19802.0 1
  68.900 287129.0 6
  70.000 193069.5 4
  71.200 44554.5 1
  72.100 183168.5 4
  73.600 29703.0 1
  81.200 79208.0 2
  82.200 64356.5 1
  84.200 47623810.0 999
  85.000 504951.0 11
  88.900 74257.5 2
  95.000 163366.5 3
  98.000 59406.0 1
  99.100 108911.0 2
  101.100 99010.0 2
  101.900 108911.0 2
  111.100 133663.5 3
  112.100 207921.0 4
  113.100 34653.5 1
  125.700 19802.0 1
  129.000 801981.0 17
  130.000 1059407.0 22
  150.100 54455.5 1
  159.900 39604.0 1
//