MassBank Record: MSBNK-Kazusa-KZ000030
ACCESSION: MSBNK-Kazusa-KZ000030
RECORD_TITLE: Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP:245
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_01497_P000034
CH$NAME: Fumaric acid
CH$NAME: trans-Butenedioic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: C(=C/C(=O)O)\C(=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
CH$LINK: CAS
110-17-8
CH$LINK: CHEBI
18012
CH$LINK: CHEMPDB FMR
CH$LINK: CHEMSPIDER
10197150
CH$LINK: COMPTOX
DTXSID3021518
CH$LINK: INCHIKEY
VZCYOOQTPOCHFL-OWOJBTEDSA-N
CH$LINK: KEGG
C00122
CH$LINK: NIKKAJI
J2.880K
CH$LINK: PUBCHEM
CID:444972
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 1402.1
AC$CHROMATOGRAPHY: RETENTION_TIME 635.212 sec
MS$FOCUSED_ION: BASE_PEAK 245
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-2940000000-e988056514d4ce4acc27
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
82 37 37
83 404 404
84 167 167
85 75 75
86 14 14
87 21 21
88 5 5
89 23 23
90 3 3
91 2 2
92 3 3
93 10 10
94 1 1
95 5 5
96 1 1
97 18 18
98 38 38
99 44 44
100 9 9
101 15 15
102 9 9
103 41 41
104 8 8
105 16 16
106 2 2
107 8 8
108 2 2
109 1 1
110 2 2
111 8 8
112 3 3
113 56 56
114 7 7
115 192 192
116 24 24
117 46 46
118 10 10
119 19 19
120 4 4
121 2 2
122 1 1
125 1 1
126 26 26
127 75 75
128 36 36
129 16 16
130 3 3
131 37 37
132 14 14
133 205 205
134 30 30
135 21 21
136 2 2
140 1 1
141 5 5
142 11 11
143 283 283
144 36 36
145 19 19
146 3 3
147 993 993
148 177 177
149 151 151
150 19 19
151 9 9
152 1 1
153 1 1
155 113 113
156 21 21
157 53 53
158 9 9
159 12 12
160 2 2
161 2 2
164 1 1
170 18 18
171 28 28
172 5 5
173 14 14
174 3 3
175 1 1
176 1 1
183 1 1
185 1 1
186 2 2
187 2 2
201 11 11
202 4 4
203 2 2
206 1 1
215 7 7
216 2 2
217 53 53
218 15 15
219 7 7
220 2 2
230 1 1
231 1 1
242 3 3
243 1 1
244 7 7
245 999 999
246 228 228
247 105 105
248 15 15
249 3 3
//
system version 2.2.8-SNAPSHOT