ACCESSION: MSBNK-RIKEN-PR100182
RECORD_TITLE: Niacinamide; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Nicotinamide
CH$NAME: NAM
CH$NAME: Vitamin B3
CH$NAME: Vitamin PP
CH$NAME: Niacinamide
CH$NAME: Nicotinic acid amide
CH$NAME: Pyridine-3-carboxylic acid amide
CH$NAME: Amide PP
CH$NAME: Benicot
CH$NAME: Delonin amide
CH$NAME: Amnicotin
CH$NAME: Endobion
CH$NAME: Nicobion
CH$NAME: Pelonin amide
CH$NAME: 3-Pyridinecarboxamide
CH$COMPOUND_CLASS: Pyridines
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.04801
CH$SMILES: NC(=O)c(c1)cncc1
CH$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: CHEMSPIDER 911
CH$LINK: KAPPAVIEW KPC00822
CH$LINK: KEGG C00153
CH$LINK: KNAPSACK C00000209
CH$LINK: PUBCHEM CID:936
CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020929

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 123.05581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9100000000-ecd545b7ad8ecb3879d2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.0331 82.98 395
  79.0411 14.7 70
  80.0494 210.1 999
  96.0460 22.37 106
  123.0558 53.28 253
//