MassBank Record: RP016003



 N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016003
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
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
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 0.602 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 175.1074 MS$FOCUSED_ION: PRECURSOR_M/Z 175.1077 MS$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$SPLASH: splash10-00di-9000000000-2cc7d82c29e18265e114 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 57.9928 74 5 60.0431 852 60 60.0555 50 3 64.0152 104 7 65.997 44 3 66.0316 38 2 69.0336 316 22 69.0697 36 2 71.0481 14144 999 73.0863 42 2 74.0229 5530 390 75.0195 82 5 76.0261 74 5 80.0497 230 16 81.0335 272 19 82.0656 38 2 86.0582 62 4 87.0919 166 11 88.075 796 56 97.0757 1168 82 98.06 1232 87 99.0449 198 13 115.0864 314 22 116.0709 278 19 //