ACCESSION: MSBNK-Keio_Univ-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: 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 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.
  45.900 34653.5 1
  69.900 252475.5 1
  70.400 39604.0 1
  73.800 99010.0 1
  76.900 34653.5 1
  77.800 183168.5 1
  79.300 188119.0 1
  83.100 306931.0 1
  87.900 133663.5 1
  92.900 69307.0 1
  95.900 34653.5 1
  97.100 84158.5 1
  97.800 54455.5 1
  98.800 39604.0 1
  100.100 69307.0 1
  101.400 14851.5 1
  111.300 84158.5 1
  112.100 787129.5 3
  114.200 1287130.0 6
  115.300 22618834.5 99
  116.300 821783.0 4
  117.200 19802.0 1
  118.500 14851.5 1
  121.200 64356.5 1
  122.300 430693.5 2
  124.800 44554.5 1
  125.700 29703.0 1
  128.800 118812.0 1
  130.200 148515.0 1
  133.000 435644.0 2
  139.200 3153468.5 14
  140.100 198020.0 1
  143.100 648515.5 3
  146.600 34653.5 1
  157.200 41762418.0 183
  158.200 10450505.5 46
  175.100 228193297.5 999
//