ACCESSION: MSBNK-RIKEN_ReSpect-PT110090
RECORD_TITLE: Vitamin PP, Pelonin amide, Endobion, Vitamin B3, pyridine-3-carboxamide, Amnicotin, 3-Pyridinecarboxamide, Nicotinic acid amide, Nicobion, Nicotinamide, Amide PP, Delonin amide, Benicot, Pyridine-3-carboxylic acid amide, Niacinamide, NAM; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Vitamin PP
CH$NAME: Pelonin amide
CH$NAME: Endobion
CH$NAME: Vitamin B3
CH$NAME: pyridine-3-carboxamide
CH$NAME: Amnicotin
CH$NAME: 3-Pyridinecarboxamide
CH$NAME: Nicotinic acid amide
CH$NAME: Nicobion
CH$NAME: Nicotinamide
CH$NAME: Amide PP
CH$NAME: Delonin amide
CH$NAME: Benicot
CH$NAME: Pyridine-3-carboxylic acid amide
CH$NAME: Niacinamide
CH$NAME: NAM
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.127
CH$SMILES: C1=CC(=CN=C1)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: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-00di-4900000000-05714b528dc84942b9db
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.0356 178.8 84
  80.0513 792.4 371
  96.0468 117.3 55
  123.0558 2133.0 999
//