MassBank Record: RP001501



 L-Asparagine; 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: RP001501
RECORD_TITLE: L-Asparagine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 15

CH$NAME: L-Asparagine CH$NAME: (2S)-2,4-diamino-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C4H8N2O3 CH$EXACT_MASS: 132.05349 CH$SMILES: C([C@@H](C(=O)O)N)C(=N)O CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 CH$LINK: CAS 70-47-3 CH$LINK: CHEBI 17196 CH$LINK: KEGG C00152 CH$LINK: PUBCHEM CID:6267 CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N CH$LINK: CHEMSPIDER 6031
AC$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 0.576 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 87.0546 MS$FOCUSED_ION: PRECURSOR_M/Z 133.0608 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: splash10-0079-9000000000-9fc1139ea3949074e3f1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 60.0434 82 4 70.0283 476 28 70.0644 60 3 73.0397 68 4 74.0228 13184 788 76.027 42 2 87.0546 16700 999 88.0386 3340 199 88.0514 174 10 96.0063 56 3 98.0225 192 11 99.0065 62 3 116.0334 806 48 133.06 2952 176 //