ACCESSION: MSBNK-GL_Sciences_Inc-GLS00154
RECORD_TITLE: Ethylmalonic acid; EI-B; MS; 2 TMS; RT: 454.41 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$NAME: Ethylmalonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.04226
CH$SMILES: CCC(C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 601-75-2
CH$LINK: INCHIKEY UKFXDFUAPNAMPJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00208842

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$CHROMATOGRAPHY: RETENTION_INDEX 1285
AC$CHROMATOGRAPHY: RETENTION_TIME 454.41
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE GCMSsolution

PK$SPLASH: splash10-0002-0920000000-c6908d036ed13e7ba519
PK$NUM_PEAK: 360
PK$PEAK: m/z int. rel.int.
  86.000000 388.000000 2
  87.000000 993.000000 5
  88.000000 265.000000 1
  89.000000 518.000000 3
  90.000000 57.000000 1
  91.000000 202.000000 1
  92.000000 78.000000 1
  93.000000 50.000000 1
  95.000000 70.000000 1
  96.000000 166.000000 1
  97.000000 1753.000000 9
  98.000000 458.000000 2
  99.050000 2869.000000 14
  100.000000 442.000000 2
  101.000000 543.000000 3
  102.000000 364.000000 2
  103.000000 1023.000000 5
  104.000000 260.000000 1
  105.000000 927.000000 5
  106.000000 162.000000 1
  107.000000 47.000000 1
  108.000000 42.000000 1
  109.000000 102.000000 1
  110.000000 24.000000 1
  111.000000 106.000000 1
  112.000000 57.000000 1
  113.000000 343.000000 2
  114.000000 177.000000 1
  115.000000 1306.000000 7
  116.000000 559.000000 3
  117.050000 2593.000000 13
  118.000000 545.000000 3
  119.000000 934.000000 5
  120.000000 95.000000 1
  121.000000 71.000000 1
  122.000000 103.000000 1
  123.100000 1514.000000 8
  124.100000 148.000000 1
  125.100000 44.000000 1
  126.100000 6.000000 1
  127.050000 1969.000000 10
  128.000000 246.000000 1
  129.050000 7222.000000 36
  130.050000 1036.000000 5
  131.050000 5134.000000 26
  132.050000 787.000000 4
  133.000000 10873.000000 55
  134.000000 1354.000000 7
  135.000000 1054.000000 5
  136.000000 30.000000 1
  137.000000 10.000000 1
  140.000000 8.000000 1
  141.000000 130.000000 1
  142.000000 236.000000 1
  143.050000 6206.000000 31
  144.050000 1335.000000 7
  145.100000 870.000000 4
  146.100000 574.000000 3
  147.050000 198684.000000 999
  148.100000 31505.000000 158
  149.050000 19826.000000 100
  150.050000 1918.000000 10
  151.000000 698.000000 4
  152.000000 121.000000 1
  153.000000 65.000000 1
  154.000000 33.000000 1
  156.000000 6.000000 1
  157.000000 431.000000 2
  158.000000 282.000000 1
  159.150000 1509.000000 8
  160.100000 238.000000 1
  161.100000 238.000000 1
  162.100000 204.000000 1
  163.100000 156.000000 1
  164.100000 16.000000 1
  165.100000 84.000000 1
  166.100000 74.000000 1
  167.100000 41.000000 1
  168.100000 13.000000 1
  169.100000 30.000000 1
  170.100000 58.000000 1
  171.050000 1536.000000 8
  172.000000 345.000000 2
  173.000000 2030.000000 10
  174.000000 471.000000 2
  175.000000 302.000000 2
  176.000000 60.000000 1
  177.000000 94.000000 1
  178.000000 30.000000 1
  179.000000 34.000000 1
  180.000000 111.000000 1
  181.000000 92.000000 1
  183.000000 50.000000 1
  184.000000 63.000000 1
  185.000000 73.000000 1
  186.000000 714.000000 4
  187.000000 242.000000 1
  188.000000 27.000000 1
  189.000000 586.000000 3
  190.000000 577.000000 3
  191.000000 543.000000 3
  192.000000 311.000000 2
  193.000000 129.000000 1
  194.000000 71.000000 1
  195.000000 156.000000 1
  196.000000 47.000000 1
  198.000000 81.000000 1
  199.000000 55.000000 1
  200.000000 114.000000 1
  201.000000 297.000000 1
  202.000000 132.000000 1
  203.000000 204.000000 1
  204.050000 3673.000000 18
  205.000000 815.000000 4
  206.000000 423.000000 2
  207.000000 217.000000 1
  208.000000 145.000000 1
  209.000000 63.000000 1
  211.000000 90.000000 1
  212.000000 34.000000 1
  213.000000 55.000000 1
  214.000000 65.000000 1
  215.000000 18.000000 1
  216.000000 74.000000 1
  217.050000 27709.000000 139
  218.050000 5996.000000 30
  219.000000 2482.000000 12
  220.000000 418.000000 2
  221.000000 82.000000 1
  222.000000 66.000000 1
  223.000000 84.000000 1
  224.000000 76.000000 1
  228.000000 36.000000 1
  229.000000 62.000000 1
  230.000000 78.000000 1
  231.000000 305.000000 2
  232.050000 4189.000000 21
  233.050000 1284.000000 6
  234.000000 596.000000 3
  235.000000 92.000000 1
  236.000000 98.000000 1
  238.000000 26.000000 1
  239.000000 14.000000 1
  242.000000 29.000000 1
  243.000000 71.000000 1
  244.000000 60.000000 1
  245.050000 1126.000000 6
  246.000000 220.000000 1
  247.000000 98.000000 1
  248.000000 4194.000000 21
  249.000000 705.000000 4
  250.000000 487.000000 2
  251.000000 108.000000 1
  252.000000 8.000000 1
  253.000000 122.000000 1
  254.000000 118.000000 1
  256.000000 19.000000 1
  257.000000 94.000000 1
  258.000000 98.000000 1
  259.000000 138.000000 1
  260.000000 90.000000 1
  261.050000 12516.000000 63
  262.000000 2407.000000 12
  263.050000 1101.000000 6
  264.100000 306.000000 2
  265.100000 106.000000 1
  266.100000 42.000000 1
  267.100000 82.000000 1
  268.100000 86.000000 1
  269.100000 38.000000 1
  270.100000 2.000000 1
  271.100000 62.000000 1
  272.100000 46.000000 1
  273.100000 49.000000 1
  274.100000 27.000000 1
  275.100000 54.000000 1
  276.100000 233.000000 1
  277.100000 142.000000 1
  278.100000 116.000000 1
  279.100000 13.000000 1
  281.100000 6.000000 1
  282.100000 47.000000 1
  283.100000 11.000000 1
  285.100000 65.000000 1
  286.100000 52.000000 1
  287.100000 71.000000 1
  288.100000 34.000000 1
  291.100000 66.000000 1
  292.100000 146.000000 1
  293.100000 29.000000 1
  294.100000 98.000000 1
  295.100000 44.000000 1
  299.100000 122.000000 1
  300.100000 52.000000 1
  302.100000 29.000000 1
  303.100000 22.000000 1
  305.100000 5.000000 1
  306.100000 201.000000 1
  307.100000 62.000000 1
  308.100000 34.000000 1
  309.100000 19.000000 1
  310.100000 142.000000 1
  311.100000 31.000000 1
  312.100000 119.000000 1
  313.100000 6.000000 1
  317.100000 33.000000 1
  318.100000 54.000000 1
  319.100000 18.000000 1
  320.100000 54.000000 1
  321.100000 50.000000 1
  322.100000 2.000000 1
  323.100000 100.000000 1
  324.100000 55.000000 1
  325.100000 57.000000 1
  326.100000 30.000000 1
  327.100000 16.000000 1
  328.100000 82.000000 1
  329.100000 3.000000 1
  330.100000 55.000000 1
  331.100000 2.000000 1
  332.100000 21.000000 1
  333.100000 84.000000 1
  335.100000 103.000000 1
  336.100000 105.000000 1
  337.100000 24.000000 1
  338.100000 10.000000 1
  339.100000 3.000000 1
  340.100000 73.000000 1
  341.100000 36.000000 1
  342.100000 41.000000 1
  343.100000 119.000000 1
  344.100000 2.000000 1
  345.100000 6.000000 1
  346.100000 102.000000 1
  347.100000 36.000000 1
  348.100000 22.000000 1
  350.100000 84.000000 1
  351.100000 62.000000 1
  352.100000 100.000000 1
  353.100000 36.000000 1
  354.100000 38.000000 1
  355.100000 57.000000 1
  356.100000 57.000000 1
  358.100000 60.000000 1
  359.100000 46.000000 1
  360.100000 31.000000 1
  362.100000 62.000000 1
  363.100000 13.000000 1
  364.100000 119.000000 1
  366.100000 33.000000 1
  367.100000 116.000000 1
  368.100000 44.000000 1
  369.100000 26.000000 1
  370.100000 18.000000 1
  371.100000 66.000000 1
  372.100000 47.000000 1
  373.100000 21.000000 1
  374.100000 95.000000 1
  375.100000 55.000000 1
  376.100000 66.000000 1
  377.100000 68.000000 1
  378.100000 24.000000 1
  379.100000 30.000000 1
  380.100000 92.000000 1
  381.100000 38.000000 1
  387.100000 118.000000 1
  390.100000 2.000000 1
  391.100000 129.000000 1
  392.100000 121.000000 1
  393.100000 22.000000 1
  394.100000 68.000000 1
  395.100000 49.000000 1
  396.100000 54.000000 1
  397.100000 50.000000 1
  398.100000 63.000000 1
  399.100000 18.000000 1
  401.100000 34.000000 1
  402.100000 22.000000 1
  403.100000 46.000000 1
  404.100000 34.000000 1
  406.100000 110.000000 1
  407.100000 62.000000 1
  408.100000 24.000000 1
  410.100000 71.000000 1
  411.100000 42.000000 1
  413.100000 10.000000 1
  414.100000 58.000000 1
  415.100000 66.000000 1
  416.100000 58.000000 1
  417.100000 55.000000 1
  420.100000 44.000000 1
  421.100000 113.000000 1
  422.100000 38.000000 1
  423.100000 87.000000 1
  424.100000 60.000000 1
  426.100000 84.000000 1
  427.100000 6.000000 1
  428.100000 63.000000 1
  429.100000 82.000000 1
  430.100000 19.000000 1
  431.100000 46.000000 1
  432.100000 47.000000 1
  434.100000 87.000000 1
  435.100000 36.000000 1
  436.100000 34.000000 1
  437.100000 87.000000 1
  439.100000 108.000000 1
  441.100000 180.000000 1
  442.100000 73.000000 1
  444.100000 16.000000 1
  445.100000 46.000000 1
  446.100000 86.000000 1
  447.100000 97.000000 1
  448.100000 50.000000 1
  450.100000 62.000000 1
  451.100000 94.000000 1
  452.100000 38.000000 1
  453.100000 50.000000 1
  454.100000 2.000000 1
  455.100000 24.000000 1
  456.100000 44.000000 1
  457.100000 100.000000 1
  458.100000 39.000000 1
  459.100000 119.000000 1
  460.100000 79.000000 1
  462.100000 74.000000 1
  463.100000 27.000000 1
  464.100000 38.000000 1
  465.100000 21.000000 1
  466.100000 90.000000 1
  467.100000 5.000000 1
  469.100000 14.000000 1
  470.100000 36.000000 1
  471.100000 70.000000 1
  472.100000 87.000000 1
  473.100000 87.000000 1
  474.100000 89.000000 1
  475.100000 3.000000 1
  476.100000 52.000000 1
  477.100000 47.000000 1
  478.100000 24.000000 1
  479.100000 49.000000 1
  480.100000 11.000000 1
  481.100000 18.000000 1
  482.100000 29.000000 1
  483.100000 44.000000 1
  484.100000 33.000000 1
  485.100000 46.000000 1
  486.100000 16.000000 1
  488.100000 54.000000 1
  489.100000 106.000000 1
  490.100000 106.000000 1
  491.100000 46.000000 1
  492.100000 65.000000 1
  493.100000 100.000000 1
  494.100000 81.000000 1
  496.100000 5.000000 1
  497.100000 82.000000 1
  498.100000 74.000000 1
  499.100000 16.000000 1
//