ACCESSION: MSBNK-GL_Sciences_Inc-GLS00174
RECORD_TITLE: Fumaric acid; EI-B; MS; 2 TMS; RT: 493.33 s
DATE: 2016.01.19 (Created 2012.08.03, modified 2013.07.31)
AUTHORS: Miyagawa H, Akimoto S, Yamasaki K, GL Sciences Inc.
LICENSE: CC BY-SA
COPYRIGHT: GLS
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$INSTRUMENT: GCMS-2010 Plus, Shimadzu
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: GAS_PRESSURE 75 kPa
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME InertCap 5MS/NP 0.25 mmI.D. x 30 m, df=0.25 um
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C(2 min)-15 C/min - 330C
AC$CHROMATOGRAPHY: RETENTION_INDEX 1349
AC$CHROMATOGRAPHY: RETENTION_TIME 493.33
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution

PK$SPLASH: splash10-0007-0890000000-b1c35cd55deb81254f66
PK$NUM_PEAK: 383
PK$PEAK: m/z int. rel.int.
  86.050000 1557.000000 3
  87.000000 2225.000000 4
  88.000000 490.000000 1
  89.000000 3356.000000 6
  90.000000 364.000000 1
  91.000000 198.000000 1
  92.000000 50.000000 1
  93.000000 801.000000 1
  94.000000 62.000000 1
  95.000000 450.000000 1
  96.000000 265.000000 1
  97.000000 3114.000000 5
  98.000000 7838.000000 14
  99.000000 6092.000000 11
  100.000000 1434.000000 2
  100.950000 1344.000000 2
  102.000000 478.000000 1
  102.950000 4199.000000 7
  104.000000 730.000000 1
  105.000000 1761.000000 3
  106.000000 374.000000 1
  107.000000 225.000000 1
  108.000000 308.000000 1
  109.000000 236.000000 1
  110.000000 6.000000 1
  111.000000 1458.000000 3
  112.000000 282.000000 1
  113.000000 6212.000000 11
  114.050000 1135.000000 2
  115.000000 37857.000000 65
  115.950000 5308.000000 9
  117.000000 8570.000000 15
  117.950000 1526.000000 3
  118.950000 3819.000000 7
  119.900000 412.000000 1
  120.900000 254.000000 1
  121.900000 135.000000 1
  122.900000 127.000000 1
  123.900000 94.000000 1
  125.000000 282.000000 1
  126.050000 7346.000000 13
  126.950000 11216.000000 19
  128.000000 6127.000000 11
  129.000000 3222.000000 6
  130.000000 655.000000 1
  131.000000 8898.000000 15
  132.050000 3467.000000 6
  133.000000 51807.000000 89
  134.000000 7114.000000 12
  135.000000 5158.000000 9
  136.000000 455.000000 1
  137.000000 262.000000 1
  138.000000 111.000000 1
  139.000000 146.000000 1
  140.000000 100.000000 1
  141.000000 1076.000000 2
  142.050000 3107.000000 5
  143.000000 93964.000000 162
  144.000000 11422.000000 20
  145.000000 5236.000000 9
  146.050000 980.000000 2
  147.050000 290736.000000 501
  148.050000 43746.000000 75
  149.000000 39196.000000 68
  150.000000 4271.000000 7
  151.000000 2014.000000 3
  152.000000 271.000000 1
  153.000000 71.000000 1
  154.000000 164.000000 1
  155.000000 21370.000000 37
  156.000000 3818.000000 7
  157.000000 15751.000000 27
  158.000000 2620.000000 5
  159.000000 3679.000000 6
  160.000000 484.000000 1
  161.000000 468.000000 1
  162.000000 121.000000 1
  163.000000 110.000000 1
  164.000000 52.000000 1
  165.000000 33.000000 1
  166.000000 63.000000 1
  167.000000 130.000000 1
  168.000000 13.000000 1
  169.000000 226.000000 1
  170.000000 6204.000000 11
  170.950000 6231.000000 11
  172.000000 977.000000 2
  173.000000 3366.000000 6
  174.000000 559.000000 1
  175.000000 279.000000 1
  176.000000 364.000000 1
  177.000000 214.000000 1
  178.000000 58.000000 1
  179.000000 127.000000 1
  180.000000 82.000000 1
  181.000000 162.000000 1
  182.000000 151.000000 1
  183.000000 154.000000 1
  184.000000 129.000000 1
  185.000000 433.000000 1
  186.000000 199.000000 1
  187.000000 271.000000 1
  188.000000 138.000000 1
  189.000000 13.000000 1
  190.000000 129.000000 1
  191.000000 70.000000 1
  192.000000 31.000000 1
  193.000000 110.000000 1
  194.000000 58.000000 1
  195.000000 54.000000 1
  196.000000 90.000000 1
  197.000000 106.000000 1
  198.000000 16.000000 1
  199.000000 313.000000 1
  199.900000 95.000000 1
  200.950000 4369.000000 8
  202.000000 1410.000000 2
  203.000000 620.000000 1
  204.000000 76.000000 1
  205.000000 29.000000 1
  207.000000 159.000000 1
  208.000000 118.000000 1
  209.000000 126.000000 1
  213.000000 148.000000 1
  213.900000 212.000000 1
  214.950000 3585.000000 6
  215.950000 981.000000 2
  216.900000 24564.000000 42
  217.950000 4854.000000 8
  218.950000 2642.000000 5
  219.900000 258.000000 1
  220.900000 209.000000 1
  221.900000 38.000000 1
  222.900000 19.000000 1
  223.900000 31.000000 1
  224.900000 34.000000 1
  225.900000 78.000000 1
  226.900000 36.000000 1
  228.900000 449.000000 1
  229.900000 943.000000 2
  230.900000 502.000000 1
  231.900000 129.000000 1
  232.900000 100.000000 1
  233.900000 50.000000 1
  234.900000 124.000000 1
  235.900000 44.000000 1
  236.900000 54.000000 1
  237.900000 47.000000 1
  238.900000 49.000000 1
  239.900000 26.000000 1
  240.900000 30.000000 1
  242.000000 1964.000000 3
  243.000000 439.000000 1
  243.950000 2863.000000 5
  244.900000 579241.000000 999
  245.900000 105433.000000 182
  246.900000 50679.000000 87
  247.900000 6902.000000 12
  248.850000 1460.000000 3
  249.900000 265.000000 1
  250.900000 16.000000 1
  251.900000 41.000000 1
  252.900000 281.000000 1
  253.900000 62.000000 1
  255.900000 55.000000 1
  256.900000 8.000000 1
  257.900000 68.000000 1
  258.900000 574.000000 1
  259.900000 276.000000 1
  260.900000 13.000000 1
  261.900000 103.000000 1
  262.900000 30.000000 1
  263.900000 82.000000 1
  265.900000 84.000000 1
  267.900000 30.000000 1
  268.900000 29.000000 1
  269.900000 63.000000 1
  270.900000 207.000000 1
  271.900000 116.000000 1
  272.900000 76.000000 1
  273.900000 97.000000 1
  274.900000 33.000000 1
  275.900000 47.000000 1
  276.900000 36.000000 1
  277.900000 41.000000 1
  278.900000 230.000000 1
  279.900000 62.000000 1
  280.900000 94.000000 1
  281.900000 132.000000 1
  282.900000 90.000000 1
  283.900000 70.000000 1
  284.900000 100.000000 1
  285.900000 31.000000 1
  286.900000 19.000000 1
  287.900000 41.000000 1
  288.900000 38.000000 1
  289.900000 73.000000 1
  290.900000 52.000000 1
  291.900000 39.000000 1
  292.900000 29.000000 1
  293.900000 92.000000 1
  294.900000 118.000000 1
  295.900000 27.000000 1
  296.900000 27.000000 1
  297.900000 30.000000 1
  298.900000 14.000000 1
  299.900000 68.000000 1
  300.900000 60.000000 1
  301.900000 2.000000 1
  302.900000 10.000000 1
  303.900000 34.000000 1
  304.900000 95.000000 1
  305.900000 21.000000 1
  306.900000 84.000000 1
  307.900000 55.000000 1
  308.900000 76.000000 1
  309.900000 63.000000 1
  310.900000 76.000000 1
  311.900000 145.000000 1
  312.900000 78.000000 1
  313.900000 38.000000 1
  314.900000 92.000000 1
  315.900000 89.000000 1
  317.900000 2.000000 1
  318.900000 154.000000 1
  319.900000 29.000000 1
  321.900000 46.000000 1
  322.900000 47.000000 1
  323.900000 2.000000 1
  324.900000 36.000000 1
  325.900000 57.000000 1
  326.900000 11.000000 1
  327.900000 57.000000 1
  328.900000 127.000000 1
  329.900000 90.000000 1
  330.900000 63.000000 1
  331.900000 21.000000 1
  332.900000 42.000000 1
  333.900000 19.000000 1
  334.900000 71.000000 1
  335.900000 95.000000 1
  337.900000 65.000000 1
  338.900000 73.000000 1
  339.900000 50.000000 1
  340.900000 87.000000 1
  341.900000 119.000000 1
  342.900000 130.000000 1
  343.900000 84.000000 1
  344.900000 8.000000 1
  345.900000 110.000000 1
  346.900000 42.000000 1
  347.900000 62.000000 1
  348.900000 68.000000 1
  349.900000 68.000000 1
  350.900000 60.000000 1
  351.900000 36.000000 1
  353.900000 66.000000 1
  354.900000 65.000000 1
  355.900000 114.000000 1
  356.900000 65.000000 1
  357.900000 54.000000 1
  358.900000 65.000000 1
  359.900000 86.000000 1
  360.900000 38.000000 1
  365.900000 26.000000 1
  366.900000 76.000000 1
  367.900000 11.000000 1
  368.900000 82.000000 1
  369.900000 8.000000 1
  370.900000 95.000000 1
  371.900000 13.000000 1
  372.900000 33.000000 1
  373.900000 2.000000 1
  375.900000 36.000000 1
  376.900000 2.000000 1
  377.900000 58.000000 1
  378.900000 8.000000 1
  379.900000 8.000000 1
  380.900000 74.000000 1
  381.900000 33.000000 1
  383.900000 126.000000 1
  384.900000 6.000000 1
  385.900000 97.000000 1
  387.900000 44.000000 1
  388.900000 3.000000 1
  389.900000 81.000000 1
  390.900000 114.000000 1
  391.900000 110.000000 1
  392.900000 21.000000 1
  393.900000 18.000000 1
  394.900000 24.000000 1
  395.900000 6.000000 1
  397.900000 82.000000 1
  398.900000 26.000000 1
  399.900000 31.000000 1
  400.900000 70.000000 1
  401.900000 50.000000 1
  402.900000 121.000000 1
  403.900000 73.000000 1
  404.900000 79.000000 1
  405.900000 52.000000 1
  406.900000 158.000000 1
  407.900000 54.000000 1
  408.900000 86.000000 1
  409.900000 71.000000 1
  410.900000 57.000000 1
  411.900000 19.000000 1
  412.900000 26.000000 1
  413.900000 84.000000 1
  414.900000 19.000000 1
  415.900000 130.000000 1
  417.900000 63.000000 1
  418.900000 148.000000 1
  419.900000 13.000000 1
  421.900000 13.000000 1
  422.900000 21.000000 1
  423.900000 50.000000 1
  424.900000 105.000000 1
  425.900000 13.000000 1
  426.900000 44.000000 1
  427.900000 87.000000 1
  428.900000 174.000000 1
  429.900000 52.000000 1
  430.900000 14.000000 1
  431.900000 55.000000 1
  432.900000 90.000000 1
  433.900000 119.000000 1
  434.900000 55.000000 1
  436.900000 84.000000 1
  437.900000 47.000000 1
  438.900000 95.000000 1
  439.900000 108.000000 1
  440.900000 27.000000 1
  442.900000 34.000000 1
  444.900000 11.000000 1
  445.900000 24.000000 1
  446.900000 102.000000 1
  447.900000 84.000000 1
  448.900000 71.000000 1
  450.900000 19.000000 1
  453.900000 24.000000 1
  454.900000 62.000000 1
  456.900000 76.000000 1
  457.900000 49.000000 1
  458.900000 175.000000 1
  459.900000 27.000000 1
  460.900000 31.000000 1
  461.900000 106.000000 1
  462.900000 11.000000 1
  463.900000 97.000000 1
  464.900000 8.000000 1
  465.900000 73.000000 1
  466.900000 27.000000 1
  467.900000 21.000000 1
  468.900000 34.000000 1
  469.900000 29.000000 1
  470.900000 74.000000 1
  471.900000 2.000000 1
  472.900000 47.000000 1
  473.900000 52.000000 1
  474.900000 24.000000 1
  475.900000 126.000000 1
  476.900000 76.000000 1
  477.900000 52.000000 1
  478.900000 66.000000 1
  479.900000 95.000000 1
  481.900000 62.000000 1
  482.900000 19.000000 1
  483.900000 161.000000 1
  484.900000 103.000000 1
  485.900000 42.000000 1
  486.900000 44.000000 1
  487.900000 57.000000 1
  488.900000 8.000000 1
  489.900000 114.000000 1
  490.900000 52.000000 1
  491.900000 82.000000 1
  492.900000 132.000000 1
  493.900000 19.000000 1
  494.900000 47.000000 1
  495.900000 34.000000 1
  496.900000 29.000000 1
  498.900000 113.000000 1
//