ACCESSION: MSBNK-Keio_Univ-KO003582
RECORD_TITLE: Niacinamide; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00di-0900000000-eed71abbb10ba926c13d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.200 24752.5 1
  40.900 69307.0 1
  55.100 727723.5 3
  59.100 74257.5 1
  61.200 79208.0 1
  63.300 69307.0 1
  69.300 34653.5 1
  72.900 341584.5 1
  74.100 207921.0 1
  77.300 29703.0 1
  79.200 178218.0 1
  79.900 495050.0 2
  88.000 74257.5 1
  91.100 99010.0 1
  92.600 14851.5 1
  95.900 163366.5 1
  104.900 1599011.5 6
  105.900 777228.5 3
  123.100 273891363.0 999
  140.900 64356.5 1
//