MassBank Record: KNA00784



 L-(+)-Arginine; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00784
RECORD_TITLE: L-(+)-Arginine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Arginine CH$NAME: (S)-2-Amino-5-guanidinovaleric acid CH$NAME: L-(+)-Arginine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H14N4O2 CH$EXACT_MASS: 174.11168 CH$SMILES: NC(=N)NCCC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 CH$LINK: CAS 74-79-3 CH$LINK: CHEBI 16467 CH$LINK: KEGG C00062 CH$LINK: KNAPSACK C00001340 CH$LINK: NIKKAJI J9.182K CH$LINK: PUBCHEM 3362 CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.115618 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 241.091507
PK$SPLASH: splash10-03kd-0977452210-639a2a034ca097589b04 PK$NUM_PEAK: 1307 PK$PEAK: m/z int. rel.int. 101.394700 703.084839 1 102.366303 858.492554 1 102.948957 1436.045288 1 102.957049 15976.748047 13 104.842391 696.663086 1 104.954030 4065.047363 3 106.695618 764.232910 1 108.266276 681.367432 1 110.009952 832.198242 1 112.088108 3825.797363 3 112.923193 2072.130127 2 112.925913 1260.108521 1 112.931808 746.777466 1 112.962651 926.176880 1 112.965146 7874.535645 6 112.974901 999.224609 1 112.975808 1438.030273 1 112.977623 2669.266846 2 112.978304 2822.996582 2 112.980346 4569.061035 4 112.982388 13013.449219 10 112.983069 9807.112305 8 112.984203 41384.277344 33 112.986018 1043371.625000 836 112.987834 46188.449219 37 112.988968 8911.324219 7 112.989649 12486.906250 10 112.990783 3420.779053 3 112.991691 5046.947754 4 112.992372 2932.385986 2 112.994187 2133.419189 2 112.994641 2178.445801 2 112.997137 1386.091309 1 112.998499 1477.161743 1 112.999634 896.197388 1 113.006896 8283.917969 7 113.009166 872.867676 1 113.048669 2851.898926 2 113.099101 696.840210 1 113.301391 809.383545 1 113.576911 761.252686 1 113.681950 757.692505 1 113.940934 831.168335 1 113.988975 7035.728027 6 114.055914 1811.539917 1 114.990201 1803.898560 1 116.806442 759.164795 1 117.398512 791.048218 1 117.981536 821.114380 1 118.085230 738.930420 1 118.397376 713.823364 1 118.993016 2313.978760 2 122.990749 898.632080 1 123.341192 882.821655 1 127.824485 757.696045 1 127.842235 943.325928 1 129.975772 6454.515137 5 131.056673 2298.197754 2 131.067728 1036.793701 1 131.070280 1185.251831 1 131.072264 1535.065063 1 131.075383 1348.390259 1 131.077084 2708.700684 2 131.078218 4603.239258 4 131.079069 3714.096924 3 131.080487 14497.701172 12 131.081337 9279.252930 7 131.082755 400866.093750 321 131.085023 17264.910156 14 131.086441 2500.454346 2 131.087575 3990.001465 3 131.089844 1303.028076 1 131.090978 910.033813 1 131.108845 2608.793945 2 132.085984 17080.617188 14 132.087705 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170.366599 930.500366 1 170.941521 2020.017944 2 170.944055 1891.264526 2 171.542702 711.094482 1 171.544400 713.789673 1 172.985645 1738.287231 1 173.065195 5565.382324 4 173.078530 1224.213623 1 173.080251 818.896729 1 173.081542 1239.544434 1 173.083693 1431.300049 1 173.085414 1270.902588 1 173.088425 2611.152100 2 173.090146 2392.277832 2 173.093158 3290.721924 3 173.094449 2800.004150 2 173.097891 10598.364258 8 173.099181 7576.285645 6 173.100903 30423.892578 24 173.104775 943220.875000 755 173.108218 33904.328125 27 173.110369 5490.999512 4 173.111660 9335.372070 7 173.113812 3140.036133 3 173.115533 3520.607666 3 173.116824 2976.526611 2 173.119836 1951.608032 2 173.121127 1711.847656 1 173.125431 1158.804932 1 173.128444 1433.736572 1 173.144369 5236.205566 4 173.223597 2163.388428 2 174.101316 8178.329590 7 174.103920 1129.445679 1 174.107826 40540.125000 32 174.955987 1736.865601 1 175.108238 1987.959595 2 175.110427 1040.074951 1 176.779756 914.713989 1 178.059364 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579.954752 4702.157227 4 580.786841 1161.063843 1 580.958764 1000.580078 1 580.987867 1930.399048 2 580.995804 1225.176392 1 581.009033 6235.695313 5 581.030201 319205.000000 256 581.048724 5965.000977 5 581.064602 2194.000488 2 581.075187 2083.285400 2 581.273715 1083.258057 1 582.031703 27537.855469 22 583.033138 7071.129883 6 583.115599 1461.173096 1 583.925176 35228.851563 28 584.039825 1129.825195 1 584.928831 3779.819824 3 585.927036 803.605835 1 585.969911 1134.447876 1 586.984218 1747.439575 1 587.904195 921.355347 1 588.308376 818.462280 1 588.829036 847.027832 1 588.839834 816.721558 1 588.874930 2456.122314 2 588.896529 140362.953125 112 588.918130 2273.511475 2 589.315248 3902.933594 3 589.902206 8650.847656 7 590.899606 2978.565186 2 590.983741 848.373535 1 593.882419 972.359131 1 597.003608 3458.004395 3 597.182783 9025.632813 7 598.019080 1503.572632 1 598.187655 2827.202637 2 598.851597 1458.069092 1 598.992827 1562.618530 1 599.125795 4599.918457 4 599.159044 947.145508 1 600.080029 35390.132813 28 601.083874 4262.627930 3 601.936752 21916.394531 18 602.084657 1187.445190 1 602.939667 2504.888428 2 603.931070 997.235718 1 604.871516 1497.186035 1 605.907137 2076.183838 2 606.993448 4873.099609 4 607.030180 2188.862305 2 607.949555 4826.850586 4 609.089644 997.869263 1 611.296647 4891.144531 4 611.931057 1581.287109 1 612.434714 1084.126709 1 615.100675 921.277344 1 617.186898 1013.621704 1 619.167303 28187.771484 23 619.974384 909.578003 1 620.169836 1780.549438 1 622.062021 27923.064453 22 623.065719 4517.729004 4 623.918712 2983.523926 2 624.068902 1791.234497 1 625.056795 2890.959717 2 625.174909 1411.259155 1 626.047036 1370.684570 1 627.036665 9352.389648 7 629.786699 841.122070 1 629.912130 1153.815063 1 629.930052 24194.552734 19 630.934895 1301.746704 1 631.120575 1459.207886 1 631.936141 1318.502563 1 632.924730 1566.531860 1 633.042073 4190.162109 3 633.279866 13494.270508 11 633.936750 836.052612 1 634.283683 1146.975708 1 635.320143 2281.166260 2 638.987664 2166.716797 2 640.911507 2348.701172 2 641.123078 1590.855957 1 641.147614 102287.468750 82 641.172152 1481.818604 1 641.930459 1122.380005 1 642.151758 12801.960938 10 642.994967 894.360107 1 643.152098 3140.834229 3 644.043597 14262.496094 11 646.086509 11806.691406 9 646.856661 1587.115234 1 647.089842 2144.814209 2 647.942799 16192.724609 13 648.947338 2302.204834 2 648.991066 4644.588867 4 649.000437 2186.662354 2 649.016056 252777.843750 202 649.041047 4764.060547 4 650.019961 21790.751953 17 651.023060 4433.242676 4 651.101524 959.309937 1 651.358988 840.243774 1 651.912110 29820.587891 24 652.916441 2397.016357 2 653.919935 1379.521973 1 654.973246 1598.903809 1 656.829829 1312.355713 1 656.858453 1355.869629 1 656.883899 75130.414063 60 657.303964 6014.540527 5 657.447259 1036.510010 1 657.886993 5425.635742 4 658.308020 1143.151245 1 658.889191 3030.417969 2 658.975474 1449.363647 1 662.054368 1305.459839 1 662.866154 867.583496 1 664.989628 4777.227539 4 665.148409 955.317139 1 665.171097 19736.066406 16 666.008106 975.494385 1 666.027590 4575.703125 4 666.176997 2901.220459 2 666.983361 1180.076294 1 667.113557 5510.479004 4 668.068405 21078.986328 17 669.071078 2721.039551 2 669.925290 3078.411133 2 671.921533 2075.728271 2 672.079511 849.821045 1 672.860345 1672.610962 1 673.896965 1784.068970 1 674.982364 5070.726074 4 675.015497 2422.263428 2 675.937561 11834.769531 9 676.941370 1154.330811 1 679.286731 3939.367188 3 679.912657 860.679443 1 680.287957 1406.989502 1 687.154692 29646.453125 24 687.934680 1795.473022 1 688.006273 1503.309448 1 688.156315 2478.813721 2 689.160131 1314.447754 1 690.029142 961.131470 1 690.049690 25034.419922 20 691.026764 1020.266602 1 691.054220 1964.499634 2 691.768666 1061.829468 1 691.906186 1620.504639 1 692.057506 998.650024 1 693.042296 1746.886108 1 693.901396 1087.219238 1 695.021654 18341.062500 15 696.026657 3365.192627 3 697.917793 16666.636719 13 698.922104 3065.842773 2 699.925086 1303.829834 1 700.912699 1270.333130 1 701.031914 2551.908203 2 701.266927 14268.377930 11 702.271447 1651.245728 1 703.309840 2659.013428 2 704.311691 1154.039673 1 706.974842 3920.611328 3 708.900106 1497.273560 1 708.967864 1476.095581 1 709.106978 1369.111328 1 709.135519 69722.953125 56 710.139122 9211.028320 7 711.141274 2038.698364 2 712.034256 9293.192383 7 713.036827 1231.174561 1 713.115973 1239.596191 1 714.073961 13016.947266 10 715.080844 1723.566284 1 715.930589 7016.835449 6 716.567986 937.543091 1 716.930523 1060.005371 1 716.974046 2245.634521 2 716.984927 1132.598755 1 717.003063 162351.906250 130 717.032082 3475.255859 3 718.008880 15724.731445 13 719.005888 2972.706299 2 719.093316 1078.644043 1 719.899132 16561.482422 13 720.903737 3265.330566 3 720.940308 1405.415894 1 722.955991 962.322754 1 724.873199 50887.164063 41 725.290030 6778.578125 5 725.877154 5759.894043 5 726.298549 934.573120 1 726.879492 2513.061279 2 726.960954 2514.935303 2 728.236503 814.767090 1 732.978596 2104.991455 2 733.158590 23002.906250 18 733.252364 1083.295288 1 733.988171 1055.010986 1 734.014470 5774.764160 5 734.161021 2346.709717 2 735.018657 1215.994385 1 735.101491 3318.947998 3 735.135382 1396.749268 1 735.161743 951.530640 1 736.055088 9821.037109 8 737.911047 1335.326782 1 737.998158 775.681763 1 739.907104 1197.397461 1 740.847211 1923.029907 2 741.880728 3002.517334 2 742.969971 3393.326904 3 743.004407 1448.239624 1 743.923591 10353.347656 8 744.925140 1903.329468 2 746.533372 849.813110 1 747.269969 2714.924316 2 747.652194 903.592163 1 748.274418 1170.233521 1 748.839344 887.541504 1 749.277020 1006.768799 1 751.408899 851.436523 1 755.119498 1185.876099 1 755.143021 23369.423828 19 755.998423 1474.961792 1 756.143750 3191.670410 3 758.036822 9537.241211 8 759.039360 1846.538208 1 761.149587 1449.823975 1 763.009733 21146.361328 17 764.014176 4169.871582 3 765.012608 1296.334595 1 765.904862 7365.124512 6 766.911017 986.019287 1 767.095627 1281.347290 1 769.021944 1901.645386 2 769.255686 10916.044922 9 770.256336 4122.186523 3 771.295362 5180.406738 4 774.193052 2417.554199 2 774.962821 1505.468140 1 777.123474 38219.367188 31 777.184872 1003.726685 1 777.860729 1062.970703 1 778.127218 6643.374512 5 780.021173 10898.166992 9 781.022290 2521.498047 2 781.055281 1726.794312 1 782.062522 19009.349609 15 783.067573 2999.895996 2 784.066266 1124.417603 1 784.992071 80352.976563 64 785.025314 1300.553467 1 785.994450 9047.657227 7 786.998749 3245.171143 3 787.887970 9885.494141 8 788.891716 1571.140503 1 790.606691 939.586548 1 792.862669 27304.988281 22 793.094705 1177.093994 1 793.115805 1101.669922 1 793.276187 6413.988281 5 793.863261 2273.075684 2 793.909748 970.974243 1 793.990054 1049.925171 1 794.277562 871.579346 1 794.865749 1456.530762 1 794.950434 1075.314331 1 795.217280 913.301514 1 796.171400 1219.501831 1 800.967855 2931.142578 2 801.147761 23195.634766 19 802.000998 2481.302246 2 802.151206 4854.994629 4 803.087737 3417.361572 3 803.147937 1539.387451 1 803.591047 879.062622 1 803.750312 805.520142 1 804.043138 11201.408203 9 805.047714 2415.750000 2 807.890520 1715.825195 1 808.493896 989.261597 1 809.872471 3501.542725 3 810.434478 956.258911 1 810.957800 2952.327393 2 810.992707 1403.482788 1 811.909801 14234.390625 11 812.916023 2346.413818 2 813.915344 1595.499512 1 815.052773 1078.365723 1 815.259435 2489.972168 2 815.549774 958.203003 1 818.001825 1075.188599 1 818.156551 2086.848145 2 818.988400 2537.501953 2 820.012250 1801.235474 1 820.203049 1156.380981 1 822.921380 1931.554810 2 823.131042 20974.652344 17 823.979428 1241.066040 1 824.135853 3155.115234 3 826.025400 5669.985352 5 827.035517 944.397583 1 829.016220 1153.076172 1 829.250773 1022.845459 1 830.009240 1911.269897 2 830.999520 15309.863281 12 831.502120 898.098022 1 832.005176 2289.804688 2 832.436082 1098.720947 1 833.003573 1167.094849 1 833.044455 1421.602539 1 833.894569 6012.275391 5 836.891674 1046.865112 1 837.001463 1882.414673 2 837.243990 11229.586914 9 838.059288 1223.139526 1 838.247250 2450.293457 2 839.100750 1116.876709 1 839.284469 5406.761230 4 840.139555 1928.324829 2 840.286798 1734.462769 1 842.181399 3128.788086 3 845.111920 23728.619141 19 846.110760 5942.432617 5 847.116029 1962.282593 2 848.006441 9845.654297 8 849.010418 1600.104614 1 849.094553 1270.404419 1 850.048955 13856.073242 11 851.028418 809.988281 1 851.047181 1265.147217 1 852.978312 38161.312500 31 853.981704 5861.927246 5 854.628014 880.451050 1 854.982144 1866.219849 1 855.875529 4184.847168 3 856.590298 910.357788 1 856.912473 1367.394409 1 857.410307 974.519409 1 857.429281 799.618164 1 860.845284 12008.628906 10 861.055285 1124.907715 1 861.083927 1381.620239 1 861.265363 5457.643555 4 861.896057 1173.581787 1 862.120790 1018.049194 1 862.269066 2205.158936 2 863.082873 1129.254517 1 864.166543 1670.251587 1 868.599075 1006.568726 1 869.136174 16522.718750 13 869.988812 1665.243530 1 870.139123 2334.594971 2 871.075804 2101.239502 2 871.143809 2101.589600 2 872.033459 11124.889648 9 873.031682 2073.541992 2 874.930588 3212.227295 3 877.861834 2473.885742 2 878.653532 890.716064 1 878.948849 1600.873657 1 878.978389 1771.982056 1 879.899796 11705.335938 9 880.901680 2333.656006 2 881.405736 970.759644 1 881.905277 943.093140 1 883.247729 1284.591064 1 886.146145 974.279297 1 887.233609 1216.357910 1 888.003025 2406.949463 2 888.183033 1465.686401 1 889.184074 1056.568359 1 891.115847 11497.803711 9 891.965810 1349.057861 1 892.116817 2329.464600 2 894.012707 3164.177002 3 896.913566 1953.186401 2 898.987713 9714.285156 8 899.986677 2570.710205 2 901.882136 6816.212891 5 905.232925 5564.633789 4 906.237164 1580.484497 1 907.268891 5969.700195 5 908.126562 2898.441162 2 908.276521 1183.651123 1 909.130443 1269.194092 1 910.161928 1869.994263 1 910.940590 872.296265 1 913.100102 15668.066406 13 914.101801 2075.732422 2 914.958724 1666.743652 1 915.094688 950.753906 1 915.110378 855.089355 1 915.994909 5543.860352 4 918.035778 11103.477539 9 918.892978 2849.354736 2 919.040348 2558.321777 2 920.130933 829.003296 1 920.922426 908.867188 1 920.964668 14216.108398 11 921.974050 1893.900269 2 922.974497 1152.769897 1 923.865152 7777.992188 6 924.868679 2305.802246 2 925.517328 881.238159 1 925.873843 1385.640503 1 928.835004 5366.982422 4 929.252306 5595.951660 4 930.259266 1611.106323 1 931.192698 972.046387 1 931.966257 1065.852783 1 932.149044 1212.339722 1 936.135287 1128.012939 1 937.120938 16235.185547 13 937.983303 1272.301880 1 938.124432 3291.086914 3 940.021904 9845.861328 8 941.024609 2437.563721 2 941.373752 980.278564 1 947.890160 1525.765137 1 951.234735 1477.616821 1 956.175948 3184.998047 3 957.126291 1178.313599 1 959.104181 6865.346191 5 962.000786 2942.094727 2 962.959829 1185.978516 1 965.981695 1380.150513 1 966.969422 6467.447754 5 969.867518 1023.623535 1 973.214458 3957.740723 3 974.224791 2001.568237 2 975.225190 909.865723 1 975.259714 6641.826660 5 976.117649 4093.168457 3 976.261709 1905.318970 2 977.969802 1587.775757 1 978.154729 2716.273926 2 981.085877 8390.515625 7 982.091051 2308.769531 2 983.977734 6529.593750 5 984.800489 954.883179 1 984.981516 1627.830078 1 986.021933 7267.444336 6 986.068732 1145.644897 1 987.028845 1099.185059 1 988.953285 8591.503906 7 989.876426 1335.518677 1 989.958807 1343.940186 1 991.850514 4107.782227 3 991.962654 1049.763916 1 996.826510 2722.296387 2 997.236916 3216.515137 3 998.249144 1235.433716 1 1000.134795 1238.145752 1 1003.892113 923.925049 1 1005.113136 8020.692871 6 1005.896242 1381.495728 1 1005.962547 2959.854736 2 1005.980631 2760.354736 2 1006.107234 2577.804199 2 1008.003113 5231.987305 4 1009.013614 1533.153931 1 1015.872884 1629.579956 1 1020.076238 1070.880859 1 1024.163295 4212.975098 3 1027.092348 1972.187378 2 1028.088099 1083.678589 1 1029.984021 1492.388184 1 1033.339629 1088.349609 1 1034.960677 3584.948730 3 1037.847764 1057.455933 1 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