MassBank Record: KZ000136



 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: KZ000136
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_05032_P000032

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 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 637.491 sec
MS$FOCUSED_ION: BASE_PEAK 245 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-2960000000-a5ebaf2bbade922838ec PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 82 20 20 83 220 220 84 91 91 85 39 39 86 6 6 87 9 9 88 1 1 89 11 11 90 1 1 91 1 1 93 4 4 95 2 2 97 9 9 98 21 21 99 21 21 100 4 4 101 5 5 102 3 3 103 17 17 104 3 3 105 7 7 111 4 4 112 1 1 113 26 26 114 3 3 115 84 84 116 10 10 117 22 22 118 4 4 119 10 10 120 1 1 121 1 1 126 14 14 127 35 35 128 16 16 129 8 8 130 1 1 131 20 20 132 8 8 133 105 105 134 16 16 135 11 11 136 1 1 141 4 4 142 8 8 143 232 232 144 31 31 145 15 15 146 2 2 147 862 862 148 132 132 149 106 106 150 13 13 151 6 6 155 66 66 156 11 11 157 35 35 158 6 6 159 7 7 160 1 1 161 1 1 170 10 10 171 14 14 172 2 2 173 8 8 174 1 1 175 1 1 185 1 1 201 6 6 202 2 2 203 1 1 215 4 4 216 1 1 217 28 28 218 10 10 219 4 4 220 1 1 230 1 1 242 3 3 243 1 1 244 4 4 245 999 999 246 192 192 247 82 82 248 11 11 249 2 2 //

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