ACCESSION: MSBNK-RIKEN-PR010181
RECORD_TITLE: Niacinamide; GC-EI-TOF; MS; 1 TMS; BP:75
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Nicotinamide
CH$NAME: Nicotinic acid amide
CH$NAME: Vitamin PP
CH$NAME: Niacinamide
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: PUBCHEM 3453
CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020929

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1485.1
AC$CHROMATOGRAPHY: RETENTION_TIME 400.909 sec

MS$FOCUSED_ION: BASE_PEAK 75
MS$FOCUSED_ION: DERIVATIVE_FORM C9H14N2OSi
MS$FOCUSED_ION: DERIVATIVE_MASS 194.08754
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-004i-9500000000-790385e574240b8d39de
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  60 31 31
  61 72 72
  62 9 9
  63 9 9
  64 9 9
  65 10 10
  66 8 8
  67 10 10
  68 1 1
  69 2 2
  70 52 52
  71 8 8
  72 57 57
  73 121 121
  74 61 61
  75 999 999
  76 158 158
  77 165 165
  78 265 265
  79 64 64
  80 10 10
  81 3 3
  82 15 15
  83 9 9
  84 5 5
  85 4 4
  86 9 9
  87 1 1
  88 1 1
  89 4 4
  90 5 5
  91 2 2
  92 5 5
  93 10 10
  94 8 8
  95 2 2
  96 1 1
  100 26 26
  101 3 3
  102 3 3
  103 7 7
  104 94 94
  105 137 137
  106 30 30
  107 5 5
  108 4 4
  109 3 3
  110 3 3
  116 1 1
  118 1 1
  119 11 11
  120 7 7
  121 2 2
  122 6 6
  123 1 1
  131 1 1
  132 1 1
  133 1 1
  134 3 3
  135 3 3
  136 209 209
  137 28 28
  138 9 9
  147 2 2
  148 1 1
  149 3 3
  150 4 4
  151 3 3
  152 1 1
  161 2 2
  162 1 1
  163 7 7
  164 2 2
  165 4 4
  166 1 1
  175 5 5
  176 1 1
  177 1 1
  178 2 2
  179 507 507
  180 75 75
  181 23 23
  182 2 2
  184 1 1
  193 35 35
  194 24 24
  195 5 5
  196 1 1
//