ACCESSION: MSBNK-Keio_Univ-KO003586
RECORD_TITLE: Niacinamide; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0fc0-9000000000-ec0ccca306f38cf72a78
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  26.800 24752.5 6
  44.100 74257.5 19
  50.200 29703.0 8
  51.000 534654.0 137
  51.900 519802.5 133
  53.100 2475250.0 632
  67.900 69307.0 18
  78.100 3910895.0 999
  79.200 549505.5 140
  80.000 3910895.0 999
  96.200 153465.5 39
  123.000 19802.0 5
//