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MassBank Record: KO000059

N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000059
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; 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 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 30 V

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

PK$SPLASH: splash10-001i-2900000000-e708e107e9183bfe0f76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.200 59406.0 4
  42.300 133663.5 9
  54.300 163366.5 11
  58.300 2168319.0 152
  59.200 19802.0 1
  67.300 34653.5 2
  83.000 1321783.5 92
  85.500 1024753.5 72
  93.200 69307.0 5
  94.900 14851.5 1
  100.000 287129.0 20
  109.600 9901.0 1
  111.000 79208.0 6
  112.100 509901.5 36
  113.400 173267.5 12
  113.800 69307.0 5
  125.000 94059.5 7
  126.700 94059.5 7
  128.900 544555.0 38
  130.900 14292093.5 999
  172.800 29703.0 2
//

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