MassBank Record: KZ000137



 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: KZ000137
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_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 //

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