ACCESSION: MSBNK-Keio_Univ-KO002356
RECORD_TITLE: Ne-Acetyllysine; 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 A174

CH$NAME: Ne-Acetyllysine
CH$NAME: N6-Acetyl-L-lysine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆N₂O₃
CH$EXACT_MASS: 188.11609
CH$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: CAS 692-04-6
CH$LINK: CHEBI 17752
CH$LINK: CHEMPDB ALY
CH$LINK: KEGG C02727
CH$LINK: NIKKAJI J206.006J
CH$LINK: PUBCHEM SID:5689
CH$LINK: INCHIKEY DTERQYGMUDWYAZ-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$FOCUSED_ION: PRECURSOR_M/Z 189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-8d68337bf7a8db380cd7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.000 34653.5 1
  42.200 34653.5 1
  42.900 747525.5 8
  46.100 44554.5 1
  55.300 173267.5 2
  56.000 1688120.5 19
  57.100 64356.5 1
  67.000 1059407.0 12
  68.800 64356.5 1
  69.400 64356.5 1
  70.100 64356.5 1
  71.900 34653.5 1
  72.900 24752.5 1
  73.900 123762.5 1
  80.200 89109.0 1
  82.000 168317.0 2
  84.200 88668405.5 999
  85.000 202970.5 2
  93.800 113861.5 1
  95.100 84158.5 1
  95.800 9901.0 1
  98.000 94059.5 1
  99.400 14851.5 1
  112.000 262376.5 3
  126.000 173267.5 2
  129.900 89109.0 1
  135.900 19802.0 1
//