MassBank Record: RP022303



 Nicotinamide; 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: RP022303
RECORD_TITLE: Nicotinamide; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 223

CH$NAME: Nicotinamide CH$NAME: pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C6H6N2O CH$EXACT_MASS: 122.04801 CH$SMILES: c1cc(cnc1)C(=O)N CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) CH$LINK: CAS 98-92-0 CH$LINK: CHEBI 17154 CH$LINK: KEGG C00153 CH$LINK: PUBCHEM CID:936 CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 911
AC$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 0.698 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 123.0553 MS$FOCUSED_ION: PRECURSOR_M/Z 123.0553 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: splash10-001i-9000000000-32652ccb3a0c6943ec41 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 70.0294 198 1 78.0333 72484 460 80.0489 157226 999 95.0601 166 1 96.0442 25382 161 105.0446 358 2 111.0314 200 1 123.0548 290 1 //