ACCESSION: MSBNK-Keio_Univ-KO003585
RECORD_TITLE: Niacinamide; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID N001

CH$NAME: Nicotinamide
CH$NAME: Nicotinic acid amide
CH$NAME: Vitamin PP
CH$NAME: Niacinamide
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 17154
CH$LINK: CHEMPDB NCA
CH$LINK: KEGG C00153
CH$LINK: NIKKAJI J3.988H
CH$LINK: PUBCHEM SID:3453
CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020929

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-c9685717817d0081fe6d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  38.400 84158.5 3
  44.000 108911.0 4
  50.900 450495.5 17
  52.100 202970.5 8
  53.200 5019807.0 192
  54.000 89109.0 3
  61.800 14851.5 1
  68.300 188119.0 7
  69.900 34653.5 1
  77.400 128713.0 5
  78.000 12970310.0 497
  79.300 1321783.5 51
  80.000 26079234.0 999
  96.200 1222773.5 47
  103.400 24752.5 1
  104.900 153465.5 6
  106.300 193069.5 7
  107.000 19802.0 1
  123.100 420792.5 16
//