ACCESSION: MSBNK-Osaka_Univ-OUF00233
RECORD_TITLE: Fumaric acid; GC-EI-TOF; MS; n TMS; RT:470.094 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1344.885
AC$CHROMATOGRAPHY: RETENTION_TIME 470.094 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0950000000-fe0f05c02c783d0b6f6b
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  85 50 50
  86 9 9
  87 12 12
  88 2 2
  89 16 16
  90 1 1
  91 2 2
  92 2 2
  93 7 7
  94 1 1
  95 3 3
  96 2 2
  97 13 13
  98 27 27
  99 26 26
  100 6 6
  101 8 8
  102 4 4
  103 23 23
  104 4 4
  105 10 10
  107 1 1
  108 1 1
  111 6 6
  112 2 2
  113 34 34
  114 5 5
  115 132 132
  116 15 15
  117 31 31
  118 6 6
  119 15 15
  120 2 2
  121 1 1
  125 1 1
  126 21 21
  127 53 53
  128 26 26
  129 13 13
  130 3 3
  131 30 30
  132 12 12
  133 176 176
  134 25 25
  135 18 18
  136 1 1
  141 5 5
  142 12 12
  143 288 288
  144 35 35
  145 17 17
  146 3 3
  147 794 794
  148 128 128
  149 114 114
  150 14 14
  151 8 8
  152 1 1
  155 90 90
  156 17 17
  157 47 47
  158 8 8
  159 11 11
  160 2 2
  161 2 2
  170 18 18
  171 19 19
  172 4 4
  173 15 15
  174 3 3
  175 2 2
  176 1 1
  185 1 1
  187 1 1
  199 1 1
  201 9 9
  202 3 3
  203 1 1
  215 8 8
  216 2 2
  217 48 48
  218 15 15
  219 7 7
  220 2 2
  230 2 2
  231 1 1
  242 4 4
  243 1 1
  244 6 6
  245 999 999
  246 206 206
  247 96 96
  248 14 14
  249 3 3
//