ACCESSION: MSBNK-RIKEN_ReSpect-PM000953
RECORD_TITLE: Ne-acetyl-L-lysine; LC-ESI-QQ; MS2
DATE: 2006.04.27
AUTHORS: Piraud M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Piraud, M.; Vianey-Saban, C.; Petritis, K.; Elfakir, C.; Steghens, J.-P.; Morla, A.; Bouchu, D. ESI-MS/MS Analysis of Underivatised Amino Acids: A New Tool for the Diagnosis of Inherited Disorders of Amino Acid Metabolism. Fragmentation Study of 79 Molecules of Biological Interest in Positive and Negative Ionisation Mode. Rapid Communications in Mass Spectrometry 2003, 17 (12), 1297–311. DOI:10.1002/rcm.1054
COMMENT: 732

CH$NAME: Ne-acetyl-L-lysine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Lysine
CH$FORMULA: C₈H₁₆N₂O₃
CH$EXACT_MASS: 188.227
CH$SMILES: CC(O)=NCCCC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
CH$LINK: INCHIKEY DTERQYGMUDWYAZ-ZETCQYMHSA-N
CH$LINK: PUBCHEM CID:92832
SP$SAMPLE: authentic sample

AC$INSTRUMENT: API 2000 ESI-MS/MS system triple quadrupole mass spectrometer (Sciex Applied Biosystems, Toronto, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 189

PK$SPLASH: splash10-001i-9600000000-06f6918c839f2eb1a24e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0 15.0 150
  84.0 100.0 999
  129.0 57.0 569
  130.0 20.0 200
  147.0 12.0 120
//