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MassBank Record: KO000264

Ne-Acetyllysine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000264
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-0900000000-183e1f50c20603f14c03
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.600 24752.5 1
  54.900 9901.0 1
  58.200 202970.5 5
  58.500 39604.0 1
  73.600 34653.5 1
  96.900 198020.0 5
  97.600 24752.5 1
  99.100 128713.0 3
  111.000 79208.0 2
  114.300 74257.5 2
  125.100 103960.5 3
  125.900 410891.5 11
  126.700 79208.0 2
  128.100 584159.0 15
  138.900 410891.5 11
  141.100 1292080.5 34
  143.200 2549507.5 67
  145.100 20366357.0 531
  169.500 158416.0 4
  185.200 34653.5 1
  187.300 38297068.0 999
//

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