ACCESSION: MSBNK-Keio_Univ-KO003584
RECORD_TITLE: Niacinamide; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-9100000000-4357a8833611d1756c59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40.700 29703.0 1
  44.000 89109.0 1
  51.300 44554.5 1
  53.200 1747526.5 26
  54.100 44554.5 1
  56.500 19802.0 1
  68.000 514852.0 8
  69.900 54455.5 1
  74.200 54455.5 1
  77.900 19158435.0 283
  79.000 366337.0 5
  80.200 67594127.0 999
  82.900 14851.5 1
  95.100 371287.5 5
  96.000 5356441.0 79
  105.200 613862.0 9
  106.000 1851487.0 27
  122.100 19802.0 1
  123.100 10925753.5 161
  124.100 297030.0 4
//