MassBank Record: MSBNK-Keio_Univ-KO003583
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
//