ACCESSION: MSBNK-Keio_Univ-KO002353
RECORD_TITLE: Ne-Acetyllysine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-0900000000-c6ff005564503774a853
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  45.900 79208.0 1
  80.400 19802.0 1
  84.400 554456.0 3
  97.700 29703.0 1
  99.400 14851.5 1
  113.100 84158.5 1
  114.200 9901.0 1
  115.700 24752.5 1
  116.400 24752.5 1
  121.300 34653.5 1
  125.400 99010.0 1
  126.100 14594074.0 72
  129.100 138614.0 1
  130.200 188119.0 1
  139.000 99010.0 1
  143.100 8678226.5 43
  144.300 643565.0 3
  147.000 19802.0 1
  152.800 143564.5 1
  154.100 158416.0 1
  157.200 415842.0 2
  158.100 79208.0 1
  171.100 84158.5 1
  172.200 970298.0 5
  174.200 24752.5 1
  189.200 202128915.0 999
//