ACCESSION: MSBNK-Osaka_Univ-OUF00389
RECORD_TITLE: Niacinamide; GC-EI-TOF; MS; n TMS; RT:546.944 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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$LINK: CHEBI 17154
CH$LINK: CHEMSPIDER 911
CH$LINK: KEGG C00153 D00036
CH$LINK: PUBCHEM CID:936
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1488.752
AC$CHROMATOGRAPHY: RETENTION_TIME 546.944 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-004r-0900000000-ce86dcff0153b66dd538
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  85 11 11
  86 130 130
  87 15 15
  88 7 7
  89 32 32
  90 12 12
  91 4 4
  92 8 8
  93 15 15
  94 16 16
  95 5 5
  96 9 9
  97 3 3
  98 5 5
  99 6 6
  100 111 111
  101 14 14
  102 16 16
  103 13 13
  104 140 140
  105 179 179
  106 53 53
  107 8 8
  108 6 6
  109 6 6
  110 4 4
  111 1 1
  112 8 8
  113 5 5
  114 7 7
  115 3 3
  116 8 8
  117 8 8
  118 2 2
  119 16 16
  120 14 14
  121 5 5
  122 20 20
  123 3 3
  124 1 1
  126 4 4
  127 2 2
  128 5 5
  129 4 4
  130 18 18
  131 7 7
  132 5 5
  133 3 3
  134 6 6
  135 6 6
  136 374 374
  137 49 49
  138 18 18
  139 2 2
  140 1 1
  144 2 2
  145 1 1
  146 4 4
  147 1 1
  148 1 1
  149 6 6
  150 8 8
  151 7 7
  152 3 3
  153 1 1
  156 1 1
  158 2 2
  159 1 1
  160 1 1
  161 5 5
  162 1 1
  163 14 14
  164 3 3
  165 9 9
  166 3 3
  167 2 2
  169 37 37
  170 8 8
  171 1 1
  172 5 5
  174 280 280
  175 61 61
  176 26 26
  177 7 7
  178 4 4
  179 999 999
  180 153 153
  181 45 45
  182 4 4
  183 1 1
  184 1 1
  185 1 1
  186 4 4
  187 1 1
  193 74 74
  194 51 51
  195 10 10
  196 2 2
//