ACCESSION: MSBNK-Keio_Univ-KO003583
RECORD_TITLE: Niacinamide; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-3900000000-0c62aa6aba6e23b6c195
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  38.500 29703.0 1
  53.100 39604.0 1
  54.900 29703.0 1
  67.100 19802.0 1
  67.900 59406.0 1
  73.400 34653.5 1
  74.000 118812.0 1
  77.900 4594064.0 40
  80.000 30262406.5 266
  95.000 282178.5 2
  96.000 5797035.5 51
  105.100 247525.0 2
  106.100 4792084.0 42
  121.300 74257.5 1
  123.100 113475361.0 999
  124.200 643565.0 6
//