ACCESSION: MSBNK-RIKEN-PR010157
RECORD_TITLE: Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

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$CHROMATOGRAPHY: RETENTION_INDEX 1340.3
AC$CHROMATOGRAPHY: RETENTION_TIME 360.562 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C10H20O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 260.09001
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-006t-9530000000-0fc03f31f09dc8dbf4c6
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  60 34 34
  61 104 104
  62 9 9
  63 7 7
  64 5 5
  65 3 3
  66 36 36
  67 21 21
  68 4 4
  69 30 30
  70 17 17
  71 19 19
  72 40 40
  73 999 999
  74 120 120
  75 567 567
  76 57 57
  77 74 74
  78 9 9
  79 13 13
  80 1 1
  81 9 9
  82 24 24
  83 266 266
  84 96 96
  85 43 43
  86 7 7
  87 10 10
  88 2 2
  89 12 12
  90 1 1
  91 1 1
  92 1 1
  93 3 3
  95 2 2
  97 8 8
  98 20 20
  99 23 23
  100 5 5
  101 6 6
  102 4 4
  103 19 19
  104 3 3
  105 7 7
  106 1 1
  107 1 1
  108 1 1
  111 4 4
  112 1 1
  113 27 27
  114 3 3
  115 85 85
  116 10 10
  117 23 23
  118 4 4
  119 10 10
  120 1 1
  121 1 1
  125 1 1
  126 13 13
  127 43 43
  128 19 19
  129 10 10
  130 1 1
  131 21 21
  132 8 8
  133 120 120
  134 17 17
  135 12 12
  136 1 1
  141 3 3
  142 7 7
  143 183 183
  144 23 23
  145 11 11
  146 2 2
  147 553 553
  148 90 90
  149 78 78
  150 9 9
  151 4 4
  155 65 65
  156 11 11
  157 29 29
  158 5 5
  159 7 7
  160 1 1
  161 1 1
  170 10 10
  171 14 14
  172 2 2
  173 7 7
  174 1 1
  185 1 1
  201 6 6
  202 1 1
  203 1 1
  215 4 4
  216 1 1
  217 34 34
  218 9 9
  219 4 4
  220 1 1
  230 1 1
  242 2 2
  244 4 4
  245 655 655
  246 138 138
  247 62 62
  248 9 9
  249 2 2
//