ACCESSION: MSBNK-GL_Sciences_Inc-GLS00001
RECORD_TITLE: alpha-MethylBenzylamine; EI-B; MS; n TMS; RT: 294.78 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: GL Sciences Inc.
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$NAME: alpha-MethylBenzylamine
CH$NAME: a-MethylBenzylamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$SMILES: CC(N)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
CH$LINK: CAS 98-84-0 618-36-0
CH$LINK: CHEBI 670
CH$LINK: KEGG C02455
CH$LINK: PUBCHEM 5475
CH$LINK: INCHIKEY RQEUFEKYXDPUSK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40862301

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$CHROMATOGRAPHY: RETENTION_INDEX 1051
AC$CHROMATOGRAPHY: RETENTION_TIME 294.78
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0a4i-0900000000-c24ecc231eb7dac647e5
PK$NUM_PEAK: 340
PK$PEAK: m/z int. rel.int.
  85.600000 207.000000 1
  86.600000 68.000000 1
  87.600000 90.000000 1
  89.000000 1226.000000 8
  90.000000 609.000000 4
  91.100000 2756.000000 17
  92.100000 434.000000 3
  93.100000 662.000000 4
  94.100000 366.000000 2
  95.100000 8.000000 1
  96.100000 394.000000 2
  97.100000 831.000000 5
  98.100000 402.000000 3
  99.100000 76.000000 1
  100.100000 450.000000 3
  101.100000 383.000000 2
  102.050000 1456.000000 9
  103.100000 5282.000000 34
  104.050000 8555.000000 54
  105.150000 5252.000000 33
  106.100000 157498.000000 999
  107.100000 12599.000000 80
  108.100000 409.000000 3
  109.100000 39.000000 1
  110.100000 282.000000 2
  111.100000 81.000000 1
  112.100000 52.000000 1
  114.100000 110.000000 1
  115.100000 143.000000 1
  116.050000 1530.000000 10
  117.100000 495.000000 3
  118.100000 929.000000 6
  119.100000 778.000000 5
  120.100000 8881.000000 56
  121.100000 2318.000000 15
  122.100000 164.000000 1
  124.100000 3.000000 1
  125.100000 31.000000 1
  126.100000 98.000000 1
  127.100000 36.000000 1
  128.100000 38.000000 1
  129.100000 54.000000 1
  130.100000 281.000000 2
  131.100000 935.000000 6
  132.100000 135.000000 1
  133.100000 58.000000 1
  134.100000 470.000000 3
  135.100000 137.000000 1
  136.100000 154.000000 1
  137.100000 58.000000 1
  138.100000 19.000000 1
  139.100000 41.000000 1
  141.100000 30.000000 1
  142.100000 250.000000 2
  143.100000 87.000000 1
  144.100000 103.000000 1
  145.100000 49.000000 1
  146.100000 391.000000 2
  147.100000 78.000000 1
  148.100000 52.000000 1
  149.100000 87.000000 1
  150.100000 110.000000 1
  151.100000 76.000000 1
  152.100000 127.000000 1
  153.100000 68.000000 1
  155.100000 30.000000 1
  156.100000 24.000000 1
  157.100000 78.000000 1
  158.100000 839.000000 5
  159.100000 174.000000 1
  160.100000 44.000000 1
  161.100000 70.000000 1
  162.100000 31.000000 1
  163.100000 5.000000 1
  164.100000 16.000000 1
  165.100000 55.000000 1
  169.100000 24.000000 1
  170.100000 65.000000 1
  171.100000 73.000000 1
  172.100000 606.000000 4
  173.100000 166.000000 1
  174.100000 76.000000 1
  175.100000 89.000000 1
  176.100000 73.000000 1
  177.100000 19.000000 1
  178.100000 134.000000 1
  179.100000 13.000000 1
  181.100000 11.000000 1
  184.100000 697.000000 4
  185.100000 180.000000 1
  186.100000 108.000000 1
  187.100000 2.000000 1
  188.100000 6.000000 1
  189.100000 62.000000 1
  190.100000 50.000000 1
  191.100000 92.000000 1
  192.100000 186.000000 1
  193.100000 16.000000 1
  194.100000 27.000000 1
  195.100000 3.000000 1
  197.100000 84.000000 1
  200.100000 79.000000 1
  202.100000 44.000000 1
  203.100000 89.000000 1
  204.100000 10.000000 1
  205.100000 86.000000 1
  206.100000 66.000000 1
  207.100000 497.000000 3
  208.100000 81.000000 1
  209.100000 50.000000 1
  210.100000 134.000000 1
  211.100000 86.000000 1
  212.100000 106.000000 1
  213.100000 58.000000 1
  215.100000 76.000000 1
  219.100000 658.000000 4
  220.100000 71.000000 1
  221.100000 68.000000 1
  222.100000 70.000000 1
  223.100000 34.000000 1
  224.100000 34.000000 1
  225.100000 36.000000 1
  227.100000 19.000000 1
  228.100000 802.000000 5
  229.100000 158.000000 1
  230.100000 73.000000 1
  232.100000 44.000000 1
  233.100000 78.000000 1
  237.100000 30.000000 1
  238.100000 27.000000 1
  239.100000 70.000000 1
  240.100000 2.000000 1
  241.100000 29.000000 1
  242.100000 111.000000 1
  243.100000 6.000000 1
  244.100000 3.000000 1
  245.100000 39.000000 1
  246.100000 76.000000 1
  247.100000 41.000000 1
  248.100000 71.000000 1
  249.100000 57.000000 1
  251.100000 113.000000 1
  253.100000 193.000000 1
  254.100000 29.000000 1
  255.100000 11.000000 1
  256.100000 110.000000 1
  257.100000 66.000000 1
  258.100000 95.000000 1
  259.100000 76.000000 1
  260.100000 2.000000 1
  261.100000 36.000000 1
  264.100000 180.000000 1
  265.100000 111.000000 1
  266.100000 102.000000 1
  267.100000 76.000000 1
  268.100000 70.000000 1
  269.100000 137.000000 1
  270.100000 89.000000 1
  271.100000 31.000000 1
  272.100000 13.000000 1
  274.100000 52.000000 1
  275.100000 54.000000 1
  277.100000 39.000000 1
  279.100000 3.000000 1
  280.100000 6.000000 1
  281.100000 226.000000 1
  282.100000 44.000000 1
  283.100000 167.000000 1
  284.100000 81.000000 1
  285.100000 78.000000 1
  286.100000 27.000000 1
  287.100000 65.000000 1
  288.100000 73.000000 1
  290.100000 36.000000 1
  291.100000 58.000000 1
  292.100000 38.000000 1
  294.100000 146.000000 1
  295.100000 114.000000 1
  296.100000 33.000000 1
  298.100000 46.000000 1
  299.100000 44.000000 1
  300.100000 10.000000 1
  301.100000 11.000000 1
  302.100000 44.000000 1
  305.100000 31.000000 1
  307.100000 55.000000 1
  308.100000 81.000000 1
  309.100000 66.000000 1
  310.100000 50.000000 1
  312.100000 30.000000 1
  313.100000 41.000000 1
  315.100000 70.000000 1
  316.100000 14.000000 1
  318.100000 81.000000 1
  319.100000 3.000000 1
  320.100000 63.000000 1
  321.100000 31.000000 1
  322.100000 49.000000 1
  323.100000 60.000000 1
  324.100000 52.000000 1
  325.100000 30.000000 1
  328.100000 74.000000 1
  329.100000 74.000000 1
  330.100000 26.000000 1
  331.100000 39.000000 1
  332.100000 26.000000 1
  333.100000 52.000000 1
  334.100000 71.000000 1
  335.100000 57.000000 1
  336.100000 46.000000 1
  337.100000 65.000000 1
  339.100000 73.000000 1
  340.100000 62.000000 1
  341.100000 98.000000 1
  342.100000 30.000000 1
  343.100000 66.000000 1
  344.100000 33.000000 1
  345.100000 97.000000 1
  346.100000 119.000000 1
  347.100000 27.000000 1
  348.100000 156.000000 1
  349.100000 24.000000 1
  350.100000 52.000000 1
  352.100000 52.000000 1
  354.100000 47.000000 1
  355.100000 62.000000 1
  356.100000 87.000000 1
  358.100000 21.000000 1
  359.100000 62.000000 1
  360.100000 102.000000 1
  362.100000 57.000000 1
  363.100000 42.000000 1
  364.100000 42.000000 1
  365.100000 11.000000 1
  367.100000 27.000000 1
  368.100000 39.000000 1
  369.100000 16.000000 1
  370.100000 52.000000 1
  372.100000 106.000000 1
  373.100000 3.000000 1
  374.100000 30.000000 1
  375.100000 16.000000 1
  376.100000 55.000000 1
  377.100000 6.000000 1
  378.100000 3.000000 1
  380.100000 44.000000 1
  381.100000 6.000000 1
  382.100000 58.000000 1
  383.100000 79.000000 1
  384.100000 57.000000 1
  385.100000 8.000000 1
  388.100000 3.000000 1
  389.100000 16.000000 1
  390.100000 108.000000 1
  391.100000 42.000000 1
  392.100000 30.000000 1
  393.100000 5.000000 1
  394.100000 33.000000 1
  395.100000 16.000000 1
  396.100000 2.000000 1
  397.100000 36.000000 1
  398.100000 36.000000 1
  399.100000 98.000000 1
  400.100000 8.000000 1
  401.100000 57.000000 1
  402.100000 2.000000 1
  403.100000 13.000000 1
  404.100000 50.000000 1
  405.100000 66.000000 1
  408.100000 76.000000 1
  409.100000 31.000000 1
  410.100000 19.000000 1
  412.100000 47.000000 1
  413.100000 54.000000 1
  414.100000 92.000000 1
  415.100000 16.000000 1
  416.100000 46.000000 1
  419.100000 78.000000 1
  420.100000 62.000000 1
  422.100000 2.000000 1
  423.100000 71.000000 1
  425.100000 82.000000 1
  426.100000 16.000000 1
  427.100000 6.000000 1
  428.100000 92.000000 1
  429.100000 52.000000 1
  430.100000 30.000000 1
  432.100000 58.000000 1
  434.100000 38.000000 1
  435.100000 33.000000 1
  437.100000 16.000000 1
  438.100000 39.000000 1
  439.100000 71.000000 1
  440.100000 42.000000 1
  441.100000 31.000000 1
  442.100000 60.000000 1
  444.100000 24.000000 1
  445.100000 49.000000 1
  447.100000 58.000000 1
  448.100000 58.000000 1
  449.100000 24.000000 1
  450.100000 8.000000 1
  451.100000 5.000000 1
  452.100000 13.000000 1
  453.100000 60.000000 1
  454.100000 122.000000 1
  455.100000 42.000000 1
  456.100000 22.000000 1
  457.100000 29.000000 1
  458.100000 111.000000 1
  459.100000 84.000000 1
  460.100000 8.000000 1
  462.100000 63.000000 1
  463.100000 73.000000 1
  465.100000 76.000000 1
  466.100000 10.000000 1
  467.100000 38.000000 1
  468.100000 92.000000 1
  469.100000 82.000000 1
  470.100000 16.000000 1
  471.100000 50.000000 1
  473.100000 31.000000 1
  474.100000 47.000000 1
  477.100000 26.000000 1
  478.100000 60.000000 1
  479.100000 50.000000 1
  480.100000 27.000000 1
  481.100000 78.000000 1
  482.100000 34.000000 1
  484.100000 11.000000 1
  486.100000 6.000000 1
  487.100000 102.000000 1
  488.100000 33.000000 1
  490.100000 103.000000 1
  491.100000 29.000000 1
  493.100000 62.000000 1
  494.100000 81.000000 1
  495.100000 29.000000 1
  496.100000 8.000000 1
  497.100000 8.000000 1
//