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MassBank Record: KO000183

beta-Ala-Lys; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000183
RECORD_TITLE: beta-Ala-Lys; LC-ESI-QQ; MS2; CE:30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 216
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-ed856e89e9b6148eb966
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.200 509901.5 22
  70.300 19802.0 1
  78.600 29703.0 1
  87.300 49505.0 2
  97.200 920793.0 40
  99.200 376238.0 16
  113.900 99010.0 4
  126.000 381188.5 16
  126.400 272277.5 12
  127.300 34653.5 1
  141.300 113861.5 5
  143.300 2737626.5 118
  145.000 23099033.0 999
  154.800 227723.0 10
  197.900 14851.5 1
  216.100 59406.0 3
//

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