ACCESSION: MSBNK-BGC_Munich-RP016013
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 160

CH$NAME: N-Alpha-Acetyl-Ornithine
CH$NAME: N-acetylornithine
CH$NAME: (2S)-2-acetamido-5-aminopentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.1004
CH$SMILES: CC(=O)N[C@@H](CCCN)C(O)=O
CH$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: CHEBI 57805
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: CHEMSPIDER 388369
CH$LINK: COMPTOX DTXSID80331400

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 173.0942
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0932
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0a59-9000000000-ff059f4dd36bc1002fbf
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  54.0351 40 356
  58.0303 112 999
  83.0623 84 749
//