ACCESSION: MSBNK-Keio_Univ-KO002355
RECORD_TITLE: Ne-Acetyllysine; 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 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 30 V

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

PK$SPLASH: splash10-001i-9000000000-d6bc330de42890c4c091
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  43.000 193069.5 2
  46.000 133663.5 1
  56.200 163366.5 1
  66.900 222772.5 2
  69.900 89109.0 1
  70.300 49505.0 1
  72.000 54455.5 1
  73.900 44554.5 1
  79.200 14851.5 1
  80.700 44554.5 1
  81.700 44554.5 1
  82.500 74257.5 1
  84.100 121203091.5 999
  84.800 193069.5 2
  85.500 14851.5 1
  93.600 84158.5 1
  95.100 79208.0 1
  97.700 183168.5 2
  101.800 94059.5 1
  105.800 29703.0 1
  106.900 24752.5 1
  108.400 24752.5 1
  111.200 14851.5 1
  112.100 564357.0 5
  113.300 59406.0 1
  122.200 19802.0 1
  126.100 8831692.0 73
  129.300 103960.5 1
  130.200 2183170.5 18
  135.600 39604.0 1
  146.200 24752.5 1
  147.200 89109.0 1
  153.200 49505.0 1
  159.900 24752.5 1
  171.500 14851.5 1
//