ACCESSION: MSBNK-Keio_Univ-KO002092
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-00di-9000000000-44d1c5e14f69e175989a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.000 69307.0 2
  42.900 1821784.0 65
  44.000 118812.0 4
  44.400 34653.5 1
  53.300 74257.5 3
  55.200 123762.5 4
  56.100 49505.0 2
  60.200 153465.5 5
  68.200 519802.5 19
  69.200 59406.0 2
  70.100 27891117.0 999
  71.000 990100.0 35
  74.000 475248.0 17
  77.200 54455.5 2
  78.700 29703.0 1
  80.300 64356.5 2
  85.800 24752.5 1
  88.100 74257.5 3
  97.100 227723.0 8
  98.100 74257.5 3
  98.400 9901.0 1
  101.400 14851.5 1
  114.700 24752.5 1
//