MassBank Record: MSBNK-Kazusa-KZ000064
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
//