ACCESSION: MSBNK-BGC_Munich-RP022302
RECORD_TITLE: Nicotinamide; LC-ESI-QTOF; MS2; CE: 20; 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$LINK: CHEMSPIDER 911
CH$LINK: COMPTOX DTXSID2020929

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$CHROMATOGRAPHY: RETENTION_TIME 0.698 min
AC$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$SPLASH: splash10-001i-9100000000-321a9a908665a25ffdf9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.0489 2884 4
  78.0332 101416 167
  79.0381 3340 5
  80.0488 605970 999
  95.0603 1978 3
  96.0441 58718 96
  105.0446 2030 3
  106.0289 11446 18
  123.0554 127768 210
//