ACCESSION: MSBNK-Kazusa-KZ000136
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_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
//