ACCESSION: MSBNK-Metabolon-MT000027
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-IT; MS2; m/z: 175.2; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: N-alpha-Acetyl-L-ornithine
CH$NAME: N-acetylornithine
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$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: CAS 6205-08-9
CH$LINK: HMDB HMDB03357
CH$LINK: KEGG C00437
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID80331400

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 175.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03fr-0900000000-5fe61be67a41d8d0facc
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.2 4.5 45
  71.2 0.2 2
  90.0 0.2 2
  98.1 0.8 8
  112.1 100.0 999
  113.1 2.7 27
  115.1 3.4 34
  116.2 2.2 22
  129.0 58.2 581
  130.1 1.2 12
  133.2 0.2 2
  138.5 0.4 4
  139.2 1.6 16
  140.0 1.8 18
  141.0 0.3 3
  157.1 21.9 219
  158.2 2.6 26
  159.2 0.1 1
  175.2 0.3 3
//