ACCESSION: MSBNK-Keio_Univ-KO000061
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-0a4l-9000000000-4763dc8edae338a7f336
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.100 74257.5 246
  42.200 183168.5 606
  53.900 29703.0 98
  58.400 301980.5 999
  83.400 19802.0 66
//