ACCESSION: MSBNK-Keio_Univ-KO002091
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9000000000-e57c224e36a05f66f1b9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  40.600 39604.0 1
  43.000 2420794.5 38
  43.900 94059.5 1
  53.300 64356.5 1
  55.100 282178.5 4
  57.200 84158.5 1
  60.200 386139.0 6
  68.200 371287.5 6
  69.100 103960.5 2
  70.000 63341647.5 999
  71.000 4465351.0 70
  72.200 64356.5 1
  73.900 3118815.0 49
  77.100 69307.0 1
  79.300 49505.0 1
  80.000 113861.5 2
  81.100 99010.0 2
  81.400 29703.0 1
  86.000 59406.0 1
  87.200 59406.0 1
  88.200 638614.5 10
  92.400 24752.5 1
  97.100 1019803.0 16
  98.000 787129.5 12
  98.700 217822.0 3
  102.100 29703.0 1
  105.000 59406.0 1
  105.900 34653.5 1
  112.100 99010.0 2
  115.300 603961.0 10
  115.900 321782.5 5
  118.300 24752.5 1
  141.900 19802.0 1
  145.400 59406.0 1
//