MassBank Record: KO002088

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N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002088
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; 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 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: COMPTOX DTXSID80331400
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM SID:3726

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$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-52b9626c047fdc01fe7b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  45.9 34653.5 1.0
  69.9 252476.0 1.0
  70.4 39604.0 1.0
  73.8 99010.0 1.0
  76.9 34653.5 1.0
  77.8 183168.0 1.0
  79.3 188119.0 1.0
  83.1 306931.0 1.0
  87.9 133664.0 1.0
  92.9 69307.0 1.0
  95.9 34653.5 1.0
  97.1 84158.5 1.0
  97.8 54455.5 1.0
  98.8 39604.0 1.0
  100.1 69307.0 1.0
  101.4 14851.5 1.0
  111.3 84158.5 1.0
  112.1 787130.0 3.0
  114.2 1287130.0 6.0
  115.3 2.26188E7 99.0
  116.3 821783.0 4.0
  117.2 19802.0 1.0
  118.5 14851.5 1.0
  121.2 64356.5 1.0
  122.3 430694.0 2.0
  124.8 44554.5 1.0
  125.7 29703.0 1.0
  128.8 118812.0 1.0
  130.2 148515.0 1.0
  133.0 435644.0 2.0
  139.2 3153470.0 14.0
  140.1 198020.0 1.0
  143.1 648516.0 3.0
  146.6 34653.5 1.0
  157.2 4.17624E7 183.0
  158.2 1.04505E7 46.0
  175.1 2.28192992E8 999.0
//