MassBank Record: KZ000030



 Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP:245 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000030
RECORD_TITLE: Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP:245
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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