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
//