MassBank Record: RP016002



 N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016002
RECORD_TITLE: N-Alpha-Acetyl-Ornithine; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$SPLASH: splash10-01b9-8900000000-1eb7f8bcb3f54f3d2527 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 45.0444 52 1 53.0236 56 1 54.0216 68 1 54.0335 94 2 55.0179 56 1 56.0831 44 1 60.0431 6032 147 65.0023 96 2 66.0463 42 1 67.0058 84 2 67.0266 48 1 67.042 44 1 67.1102 56 1 68.0829 62 1 68.1053 64 1 69.0703 86 2 71.0482 33798 824 72.081 58 1 74.0228 21382 521 81.0343 210 5 86.059 1046 25 87.0909 2390 58 88.0386 1782 43 88.075 9758 237 96.0896 42 1 97.0756 3360 81 98.0595 2208 53 98.079 162 3 99.0438 1226 29 99.0638 200 4 99.1244 84 2 100.0475 130 3 102.0674 66 1 107.1049 68 1 108.0328 70 1 111.0911 964 23 112.0756 8026 195 113.0785 598 14 114.0781 70 1 115.0866 40974 999 116.0705 20832 507 116.0897 2678 65 117.0541 118 2 117.074 1034 25 118.0747 132 3 130.0869 158 3 133.0112 48 1 133.0968 440 10 134.9951 78 1 139.0866 420 10 140.0706 168 4 149.0447 50 1 157.0479 56 1 157.0967 636 15 158.0805 13296 324 175.1072 516 12 //