ACCESSION: MSBNK-Kazusa-KZ000064
RECORD_TITLE: Niacinamide; GC-EI-TOF; MS; 1 TMS; BP:179
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01622_P000150

CH$NAME: Nicotinamide
CH$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$LINK: KEGG C00153
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1738.6
AC$CHROMATOGRAPHY: RETENTION_TIME 812.812 sec

MS$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-004i-0900000000-acb6a21304b0c09c8472
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  82 9 9
  83 6 6
  84 5 5
  85 3 3
  86 6 6
  87 1 1
  88 1 1
  89 5 5
  90 5 5
  91 3 3
  92 6 6
  93 11 11
  94 11 11
  95 3 3
  96 1 1
  97 1 1
  100 34 34
  101 2 2
  102 4 4
  103 17 17
  104 331 331
  105 181 181
  106 49 49
  107 7 7
  108 5 5
  109 5 5
  110 3 3
  116 1 1
  118 4 4
  119 13 13
  120 10 10
  121 3 3
  122 25 25
  123 2 2
  124 1 1
  131 2 2
  132 2 2
  133 1 1
  134 7 7
  135 7 7
  136 416 416
  137 37 37
  138 6 6
  147 4 4
  148 1 1
  149 4 4
  150 7 7
  151 5 5
  152 1 1
  161 4 4
  162 1 1
  163 11 11
  164 2 2
  165 5 5
  166 2 2
  175 11 11
  176 1 1
  177 2 2
  178 4 4
  179 999 999
  180 90 90
  181 8 8
  192 1 1
  193 64 64
  194 29 29
  195 2 2
//