ACCESSION: MSBNK-Keio_Univ-KO002090
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-00di-9200000000-476b94e0eacd5c51da0d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  41.200 29703.0 1
  43.100 1301981.5 20
  44.200 103960.5 2
  45.000 39604.0 1
  45.800 84158.5 1
  55.000 277228.0 4
  57.300 99010.0 1
  60.300 792080.0 12
  60.900 64356.5 1
  68.100 247525.0 4
  70.000 66653532.0 999
  71.000 6722779.0 101
  72.000 118812.0 2
  73.900 6039610.0 91
  75.700 9901.0 1
  77.200 24752.5 1
  79.500 34653.5 1
  80.000 108911.0 2
  81.000 158416.0 2
  83.000 54455.5 1
  83.900 143564.5 2
  85.800 297030.0 4
  87.200 757426.5 11
  88.100 3965350.5 59
  88.600 113861.5 2
  89.800 19802.0 1
  95.300 44554.5 1
  97.000 2069309.0 31
  98.100 1648516.5 25
  99.000 757426.5 11
  102.100 282178.5 4
  105.300 311881.5 5
  111.200 316832.0 5
  112.100 2940597.0 44
  113.700 108911.0 2
  115.300 11381199.5 171
  116.200 8267335.0 124
  118.900 34653.5 1
  120.900 44554.5 1
  129.900 74257.5 1
  131.200 34653.5 1
  133.000 99010.0 1
  138.900 89109.0 1
  141.100 24752.5 1
  144.900 54455.5 1
  146.000 64356.5 1
  156.900 89109.0 1
  158.000 1163367.5 17
  174.700 24752.5 1
//