MassBank Record: RP016001



 N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016001
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-05r0-0900000000-0ec6c9223c174a497f21 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 48.0573 84 1 60.0433 882 10 62.0941 104 1 68.0239 126 1 71.0483 2364 28 74.0229 572 6 83.107 88 1 86.0605 216 2 87.9901 110 1 88.0381 194 2 88.0756 558 6 97.0753 688 8 98.0595 106 1 98.0841 94 1 102.1037 154 1 107.0369 118 1 111.0926 658 7 112.0757 3338 39 115.0866 76668 914 116.0709 6342 75 116.09 3104 37 117.0536 84 1 117.0743 292 3 130.0863 120 1 133.0979 1132 13 134.0945 100 1 139.0861 2320 27 140.0213 138 1 140.0892 336 4 145.1074 118 1 151.038 90 1 155.0225 100 1 156.0633 128 1 157.0967 41714 497 158.0809 32128 383 159.1013 274 3 160.0828 134 1 175.1075 83756 999 //