ACCESSION: MSBNK-Keio_Univ-KO002354
RECORD_TITLE: Ne-Acetyllysine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-004i-3900000000-dffc604f608a010e711e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42.800 24752.5 1
  46.000 148515.0 2
  72.000 24752.5 1
  75.700 14851.5 1
  78.400 14851.5 1
  80.600 59406.0 1
  81.800 44554.5 1
  83.400 74257.5 1
  84.100 40044594.5 457
  85.200 34653.5 1
  96.300 24752.5 1
  98.000 19802.0 1
  101.200 49505.0 1
  101.900 49505.0 1
  112.100 603961.0 7
  114.400 19802.0 1
  115.800 29703.0 1
  124.100 14851.5 1
  125.400 371287.5 4
  126.100 87529790.5 999
  129.000 336634.0 4
  130.000 3331686.5 38
  136.300 24752.5 1
  140.200 59406.0 1
  142.900 5084163.5 58
  144.300 227723.0 3
  147.200 559406.5 6
  153.300 128713.0 1
  153.900 84158.5 1
  157.100 89109.0 1
  159.900 89109.0 1
  170.900 54455.5 1
  172.100 282178.5 3
  189.200 7252482.5 83
//