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MassBank Record: KO000060

N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000060
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; 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 A032

CH$NAME: N-Acetylornithine
CH$NAME: N2-Acetyl-L-ornithine
CH$NAME: N-alpha-Acetyl-L-ornithine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14N2O3
CH$EXACT_MASS: 174.10044
CH$SMILES: NCCCC(NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
CH$LINK: CHEBI 16543
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM SID:3726
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID80331400

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-053r-9400000000-afb6a5b65f59f01dc761
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.300 118812.0 136
  42.200 267327.0 307
  53.900 108911.0 125
  56.000 9901.0 11
  58.400 871288.0 999
  83.300 257426.0 295
  85.000 29703.0 34
  92.800 19802.0 23
  113.100 44554.5 51
  113.800 19802.0 23
  125.000 29703.0 34
  130.900 762377.0 874
//

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