MassBank Record: MSBNK-BGC_Munich-RP022303
ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER
911
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//