MassBank Record: MSBNK-Kazusa-KZ000137
ACCESSION: MSBNK-Kazusa-KZ000137
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_01408_P000090
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 1401.2
AC$CHROMATOGRAPHY: RETENTION_TIME 637.812 sec
MS$FOCUSED_ION: BASE_PEAK 245
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-2950000000-32afa4d45e0e72b174b4
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
82 26 26
83 260 260
84 114 114
85 48 48
86 8 8
87 11 11
88 2 2
89 12 12
90 1 1
91 1 1
92 1 1
93 4 4
95 2 2
97 9 9
98 21 21
99 23 23
100 4 4
101 6 6
102 3 3
103 19 19
104 3 3
105 7 7
106 1 1
107 1 1
111 4 4
112 1 1
113 27 27
114 3 3
115 91 91
116 11 11
117 22 22
118 4 4
119 10 10
120 1 1
121 1 1
125 1 1
126 15 15
127 40 40
128 18 18
129 10 10
130 1 1
131 22 22
132 9 9
133 121 121
134 18 18
135 12 12
136 1 1
141 4 4
142 9 9
143 222 222
144 31 31
145 16 16
146 2 2
147 873 873
148 144 144
149 113 113
150 13 13
151 6 6
155 70 70
156 12 12
157 36 36
158 6 6
159 7 7
160 1 1
161 1 1
170 11 11
171 16 16
172 3 3
173 10 10
174 2 2
175 1 1
185 1 1
187 1 1
201 6 6
202 2 2
203 1 1
215 4 4
216 2 2
217 33 33
218 12 12
219 5 5
220 1 1
230 1 1
242 3 3
243 1 1
244 5 5
245 999 999
246 200 200
247 83 83
248 11 11
249 2 2
//
system version 2.2.6-SNAPSHOT