ACCESSION: MSBNK-Keio_Univ-KO000058
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QQ; MS2; CE:20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-d83ff24b1fd0244f8e2e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.200 24752.5 1
  58.200 628713.5 16
  70.200 14851.5 1
  78.600 14851.5 1
  82.900 435644.0 11
  85.100 2559408.5 64
  92.700 29703.0 1
  97.100 84158.5 2
  99.800 123762.5 3
  100.300 133663.5 3
  111.200 267327.0 7
  112.000 1242575.5 31
  113.200 123762.5 3
  114.500 24752.5 1
  125.100 69307.0 2
  127.200 168317.0 4
  129.000 4688123.5 117
  131.000 40183208.5 999
  137.000 84158.5 2
  154.800 44554.5 1
  173.200 3688122.5 92
//