MassBank Record: KO002291

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beta-Ala-Lys; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: INCHIKEY PLDCWKCPEXNWJH-ZETCQYMHSA-N
CH$LINK: KEGG C05341
CH$LINK: PUBCHEM SID:7719

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.
  30.1 49505.0 1.0
  40.7 29703.0 1.0
  55.3 183168.0 4.0
  56.2 341584.0 7.0
  59.1 29703.0 1.0
  60.3 29703.0 1.0
  67.1 579208.0 12.0
  67.6 19802.0 1.0
  68.9 287129.0 6.0
  70.0 193070.0 4.0
  71.2 44554.5 1.0
  72.1 183168.0 4.0
  73.6 29703.0 1.0
  81.2 79208.0 2.0
  82.2 64356.5 1.0
  84.2 4.76238E7 999.0
  85.0 504951.0 11.0
  88.9 74257.5 2.0
  95.0 163366.0 3.0
  98.0 59406.0 1.0
  99.1 108911.0 2.0
  101.1 99010.0 2.0
  101.9 108911.0 2.0
  111.1 133664.0 3.0
  112.1 207921.0 4.0
  113.1 34653.5 1.0
  125.7 19802.0 1.0
  129.0 801981.0 17.0
  130.0 1059410.0 22.0
  150.1 54455.5 1.0
  159.9 39604.0 1.0
//