MassBank Record: KNA00772



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

ACCESSION: KNA00772
RECORD_TITLE: Creatine; 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
COMMENT: [Spectral] Creatine (exact mass = 131.06948) and L-Aspartate (exact mass = 133.03751) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: Creatine CH$NAME: alpha-Methylguanidino acetic acid CH$NAME: Methylglycocyamine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9N3O2 CH$EXACT_MASS: 131.06948 CH$SMILES: OC(=O)CN(C)C(N)=N CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CH$LINK: CAS 57-00-1 CH$LINK: CHEBI 16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A CH$LINK: PUBCHEM 3594 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-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 5.015075 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 130.062027
PK$SPLASH: splash10-001l-0945022201-aa3ab2dbc5fc93950ba6 PK$NUM_PEAK: 568 PK$PEAK: m/z int. rel.int. 104.035477 2419.352539 1 112.051654 4507.375977 2 112.985648 8594.231445 5 114.019645 1217.884521 1 115.003565 2973.086670 2 129.013976 1035.858887 1 129.933042 1416.925781 1 129.984544 5440.969238 3 130.029914 1939.616943 1 130.030754 1317.775879 1 130.036077 14683.109375 8 130.045323 2424.001709 1 130.046724 1677.625000 1 130.047844 1560.150635 1 130.048685 2711.577637 1 130.050646 2765.363281 2 130.051767 3571.163330 2 130.052888 3848.006836 2 130.054289 3275.682129 2 130.055130 11321.274414 6 130.057652 29593.519531 16 130.059894 76136.242188 42 130.062135 1832337.500000 999 130.063817 79134.648438 43 130.066619 23740.996094 13 130.068021 4562.575195 2 130.068861 8875.035156 5 130.069982 3721.136719 2 130.071103 2545.366943 1 130.071944 3895.394043 2 130.073065 3275.658691 2 130.074186 1746.635254 1 130.075027 1936.337646 1 130.075868 1935.803467 1 130.077550 1044.274414 1 130.078951 2866.877930 2 130.083436 1204.386475 1 130.084838 1993.398682 1 130.087921 14685.304688 8 130.094369 1251.113037 1 130.101658 1058.172363 1 130.106985 1034.816406 1 130.139516 4915.964355 3 131.059034 9495.631836 5 131.061018 1064.221191 1 131.063286 1976.166504 1 131.063853 2303.136719 1 131.065271 56082.675781 31 131.950811 1823.115723 1 132.003518 5932.705566 3 132.018419 1209.567627 1 132.019565 1377.808838 1 132.023004 5093.219727 3 132.024151 9216.691406 5 132.025297 10379.904297 6 132.027590 32058.451172 17 132.029883 742376.375000 405 132.031603 31097.244141 17 132.034469 9906.697266 5 132.035902 1244.560303 1 132.036762 3639.681152 2 132.037909 1771.312744 1 132.039055 1077.971436 1 132.040202 1550.957520 1 132.041348 984.696106 1 132.047369 1129.912354 1 132.056256 5462.104980 3 132.066005 3764.813477 2 132.109313 1820.695313 1 133.026921 1362.700684 1 133.033299 27090.244141 15 133.035908 1321.647705 1 134.034124 3430.233643 2 139.006887 2888.011963 2 140.549853 971.373474 1 141.532458 1005.108093 1 143.975272 2468.277100 1 148.952117 1022.735779 1 156.246266 967.868103 1 160.892626 974.675110 1 166.035577 1451.715576 1 166.038811 41242.589844 22 166.040832 1623.215820 1 166.042044 1409.555176 1 167.978097 1371.947266 1 168.035696 11790.720703 6 168.037754 981.182800 1 173.118237 1114.664551 1 176.067090 2089.347412 1 184.342200 986.613586 1 184.344092 1012.379456 1 185.996942 1091.418457 1 188.020394 1659.511475 1 193.057513 3935.172363 2 195.972765 1423.622070 1 198.049434 5298.207520 3 213.983403 1801.739014 1 218.035470 1531.488281 1 218.885870 952.525208 1 220.093080 4484.970215 2 221.103938 936.872742 1 228.029300 3832.202148 2 228.038408 1520.540283 1 229.986333 4175.733887 2 231.007143 3766.125488 2 234.554593 970.092468 1 237.994211 6918.137207 4 238.994151 980.287170 1 239.735799 932.087708 1 241.091517 1138.565674 1 242.074767 1404.678711 1 244.054357 1575.389893 1 246.030621 2571.302734 1 249.016943 1005.680237 1 251.178717 933.763000 1 260.019258 1435.502930 1 260.911136 2033.237549 1 261.043362 1067.333008 1 261.057705 6063.328613 3 261.084005 993.028381 1 261.099149 1211.373779 1 261.102338 962.189026 1 261.109512 1531.292725 1 261.111903 4370.941895 2 261.114295 2870.435303 2 261.119078 12385.065430 7 261.125455 30776.841797 17 261.131833 1107171.000000 604 261.136617 32714.812500 18 261.144590 9840.078125 5 261.150171 4126.968262 2 261.153360 1394.794189 1 261.156550 1439.674561 1 261.159739 1681.600830 1 261.162929 2085.699707 1 261.205195 6618.471680 4 261.352012 2161.673828 1 262.128042 15520.269531 8 262.134456 88390.945313 48 263.093677 2885.651367 2 263.099321 97651.750000 53 263.103352 3787.910645 2 263.105771 2710.619141 1 263.131575 1454.178467 1 263.134800 3552.341797 2 263.138026 2702.516357 1 264.101955 4459.283691 2 265.067113 2205.196045 1 269.953081 983.933777 1 272.021295 1510.062500 1 273.028524 4366.400391 2 275.016751 2116.238281 1 275.951452 1196.747803 1 283.099038 1376.004883 1 283.106238 3178.354736 2 283.113438 134728.328125 73 283.117938 3784.208496 2 284.109659 2316.962402 1 284.115992 6287.725586 3 285.081135 35206.261719 19 285.089320 2401.121338 1 285.113876 931.502869 1 286.085027 1089.215088 1 287.049202 3867.796875 2 287.057472 4258.798828 2 289.025651 1096.704346 1 297.102381 1707.761719 1 297.108186 75003.445313 41 297.113991 2072.962891 1 297.116894 1636.130127 1 298.104359 1438.540039 1 298.111166 5509.565430 3 299.086982 3364.627197 2 299.104573 16961.375000 9 299.109459 1244.538818 1 299.114346 943.323303 1 300.101971 1118.656738 1 300.106882 1276.284180 1 301.046134 1566.409912 1 303.100355 1056.269531 1 307.137081 12981.243164 7 308.140211 1966.083496 1 314.042589 10907.842773 6 315.050185 14267.130859 8 316.010626 2977.395020 2 316.053084 1753.355469 1 317.018118 9610.946289 5 322.061963 1717.600342 1 323.057960 11747.289063 6 324.058585 1013.785706 1 324.126929 7158.695801 4 325.026223 4998.308594 3 345.083906 2604.435547 1 351.027494 994.200745 1 351.162971 6160.380859 3 352.165946 1014.153381 1 359.098994 18512.636719 10 359.107994 1896.326660 1 360.707585 933.635315 1 361.056003 5251.092285 3 366.173933 2168.975342 1 369.063640 1705.302246 1 375.125013 1951.304688 1 377.372513 995.970276 1 391.795166 1787.040527 1 392.031166 1040.997559 1 392.064898 5238.966797 3 392.113303 1236.535645 1 392.130908 1650.034668 1 392.141177 1095.785400 1 392.145579 1768.172119 1 392.158783 1589.219971 1 392.163185 3977.262207 2 392.169054 2022.888184 1 392.177858 10302.965820 6 392.189597 30291.552734 17 392.199869 1144724.500000 624 392.210141 28196.566406 15 392.213076 25338.548828 14 392.223349 8446.636719 5 392.230687 1913.695313 1 392.235090 3373.098877 2 392.240960 1442.213379 1 392.246831 1411.100098 1 392.252702 1747.103516 1 392.334909 5018.150879 3 392.606668 1630.399902 1 393.180493 1494.808838 1 393.184911 1346.446533 1 393.204061 136288.671875 74 393.211426 3990.423340 2 393.215846 3212.010498 2 394.031768 1032.765869 1 394.132274 1056.194336 1 394.145579 2057.111084 1 394.150014 2150.162354 1 394.157406 6128.887695 3 394.167756 253775.234375 138 394.178106 5282.088867 3 394.181063 5147.392090 3 394.191413 1365.499268 1 394.198806 2062.359375 1 394.203242 4646.401855 3 394.207679 3385.699951 2 395.172099 27402.371094 15 395.179520 1203.021729 1 396.172837 1973.206787 1 401.145955 2009.208984 1 414.183342 8203.632813 4 415.183675 978.165344 1 416.150744 1427.693848 1 416.158764 3028.730225 2 418.127351 3325.439453 2 419.130666 1468.781494 1 426.021747 3056.298096 2 428.177966 7519.649414 4 429.612776 954.691589 1 430.146579 5947.059570 3 430.173548 3885.384277 2 432.115220 1707.283447 1 445.112337 3625.192139 2 446.120024 25775.550781 14 447.079339 2759.016602 2 447.122206 2956.088379 2 448.088341 2791.171143 2 448.120599 1597.220703 1 454.128768 11490.199219 6 455.196604 1205.881836 1 456.095174 1962.631836 1 460.187706 4181.591797 2 480.476349 1075.551758 1 490.167609 4744.803711 3 523.062378 1758.136475 1 523.213838 1990.912598 1 523.234189 4004.854980 2 523.252279 10079.551758 5 523.270371 517815.468750 282 523.283940 10758.958984 6 523.306556 3076.759766 2 523.478488 1745.406494 1 524.255497 1651.854248 1 524.273640 87195.789063 48 524.287249 1947.234375 1 524.294053 1883.238770 1 525.222941 2868.307861 2 525.238860 123492.375000 67 525.250231 2810.065186 2 525.259329 2042.415527 1 525.277524 6034.732910 3 526.240957 18227.085938 10 527.207043 5582.623535 3 527.243637 3156.178711 2 545.213087 981.551086 1 545.251572 18801.833984 10 546.256030 2709.142578 1 547.219731 11178.899414 6 548.224785 1796.182617 1 549.220451 926.744446 1 551.990938 935.767151 1 552.167393 935.884949 1 559.248113 35866.515625 20 560.251424 2804.872314 2 561.217246 2189.800781 1 561.244878 9159.161133 5 562.248533 2354.407959 1 569.257720 1793.272217 1 569.275683 86059.921875 47 569.291080 1467.522217 1 569.298779 1237.917480 1 570.280382 9533.577148 5 571.282583 1685.925293 1 576.181856 3025.989746 2 577.189182 8951.890625 5 578.151873 2265.114990 1 578.193898 1907.125977 1 579.156472 6446.912598 4 581.229133 1308.641357 1 585.196624 3951.704102 2 586.265238 3410.036865 2 587.164707 1415.328369 1 591.258418 6246.812012 3 607.177582 1036.648682 1 613.300841 3578.126953 2 621.236685 9244.264648 5 622.241317 1433.510254 1 628.311677 3574.457520 2 631.204915 1048.104980 1 637.264366 2762.502930 2 654.046796 1099.934082 1 654.290199 2661.573242 1 654.315495 9398.408203 5 654.340793 437042.093750 238 654.359768 7433.596680 4 654.366093 6157.505371 3 654.391393 2263.344238 1 654.631824 1211.000732 1 655.344404 76263.046875 42 655.372931 1494.894775 1 656.258205 1158.650879 1 656.289969 4685.473145 3 656.309028 242003.953125 132 656.340795 9244.773438 5 656.598195 1103.053223 1 657.263049 1503.726563 1 657.310804 41511.351563 23 657.342644 1283.083252 1 658.273393 1403.736328 1 658.311685 6112.135742 3 659.314853 1116.340332 1 676.320027 13439.500000 7 677.324689 2679.181641 1 678.288201 5297.068359 3 690.293400 1206.255615 1 690.317386 36126.050781 20 691.253823 1199.203857 1 691.319067 5145.355957 3 692.285073 2760.852051 2 692.312605 9497.883789 5 693.315184 1561.756104 1 700.289568 1312.506836 1 700.317578 3315.093506 2 700.345590 159384.562500 87 700.363099 3225.195068 2 700.377106 2002.375000 1 700.398118 1096.079102 1 701.348130 24318.669922 13 702.352823 4123.826660 2 707.252440 3071.466064 2 708.259168 5829.488770 3 709.260910 1592.868652 1 710.225442 3377.536377 2 712.296879 987.358337 1 716.267797 2637.030029 1 717.333769 5051.397461 3 722.325236 6356.274414 3 723.331250 1136.824707 1 724.302537 1367.686768 1 744.127331 1017.160583 1 744.372835 3976.257813 2 752.305270 6891.111816 4 754.266117 1849.669434 1 762.270163 1523.007080 1 766.109676 1124.620361 1 768.325919 935.964050 1 785.341777 1730.488770 1 785.362568 2513.449219 1 785.375043 3306.946533 2 785.408310 318682.343750 174 785.433262 6344.516602 3 785.474851 1072.357422 1 786.378154 1448.043213 1 786.411486 60035.445313 33 787.328927 1608.100342 1 787.341448 3387.635742 2 787.379015 207788.468750 113 787.416584 8035.531738 4 788.335785 1049.430908 1 788.352513 1589.140381 1 788.381788 42873.320313 23 789.344577 3538.176514 2 789.382287 10444.035156 6 790.384692 2059.252197 1 794.354245 1012.066589 1 807.392394 7227.250000 4 808.116724 1434.102051 1 808.390227 1066.815674 1 809.359459 6596.740234 4 821.385388 17360.388672 9 822.391459 4330.530762 2 823.354742 1199.615479 1 823.381524 6266.448730 3 824.386793 1748.519287 1 831.371338 1473.682617 1 831.416629 83769.820313 46 831.439276 1275.218750 1 832.418504 21218.593750 12 833.417645 4226.083984 2 835.425894 932.344055 1 839.330985 3845.286133 2 841.296111 3326.167236 2 847.335586 2317.820801 1 848.338371 935.832336 1 848.394393 929.547424 1 849.403736 1044.997070 1 853.397938 1522.888916 1 875.439910 3230.080078 2 876.443988 1233.268799 1 883.377286 4340.464844 2 885.339924 2628.689209 1 890.453420 1097.110107 1 899.406052 3505.260254 2 900.405713 2126.761230 1 905.346751 986.014221 1 905.980119 1070.640869 1 916.425168 2417.714355 1 916.446134 1571.873291 1 916.477584 163807.984375 89 916.509036 2546.731445 1 916.524762 1637.758545 1 917.437594 1809.510254 1 917.479596 39659.031250 22 918.393855 2209.761719 1 918.446440 117055.304688 64 918.483252 9308.052734 5 919.451684 33396.808594 18 919.483289 2417.919434 1 920.421647 1429.344238 1 920.453302 6647.222168 4 921.451274 1274.280273 1 925.422204 1066.017334 1 938.461726 2142.149658 1 940.431050 3907.387695 2 941.428952 1232.714844 1 952.455969 6533.620117 4 953.461952 1633.236816 1 954.452816 2374.575439 1 962.486409 16969.238281 9 963.485728 3904.163086 2 964.492263 1574.734375 1 972.360991 1354.476074 1 978.409737 1081.544678 1 982.016113 1310.902832 1 984.468412 5685.199219 3 985.467100 2727.920410 1 1005.975263 8937.933594 5 1006.511980 1737.373291 1 1014.443611 3463.684326 2 1047.549141 38528.078125 21 1048.549137 17172.568359 9 1049.473481 1795.912109 1 1049.518445 53118.835938 29 1050.521262 18266.835938 10 1050.566294 995.985046 1 1051.519075 4118.845703 2 1052.524761 1673.623779 1 1069.533898 2122.014893 1 1071.499281 2980.890137 2 1072.500594 1586.935303 1 1073.470086 1148.815430 1 1081.072076 927.986877 1 1083.520695 9303.789063 5 1084.525415 3360.719727 2 1085.524775 3698.784912 2 1086.539051 1030.263672 1 1093.555961 60474.109375 33 1093.590123 1584.066650 1 1094.554149 24043.687500 13 1095.560556 8268.313477 5 1096.561491 952.008240 1 1100.461719 1052.758301 1 1101.469380 1335.026123 1 1103.440381 1547.356689 1 1105.965432 10266.773438 6 1106.966746 1593.310791 1 1109.469008 1213.457520 1 1110.538010 1799.966309 1 1111.433527 961.092102 1 1114.084431 1098.154785 1 1115.540137 1383.852051 1 1128.505815 1036.207764 1 1145.512899 2380.052734 1 1146.517068 1119.511963 1 1147.478494 1452.026123 1 1161.537467 2647.462646 1 1165.985321 6297.716309 3 1178.618927 52290.609375 29 1179.621022 23351.269531 13 1180.586076 38595.777344 21 1181.590682 16607.974609 9 1181.943749 918.882751 1 1182.588888 5617.539551 3 1183.557587 2015.009521 1 1183.596052 1201.110107 1 1193.473957 920.186951 1 1193.949270 1216.149658 1 1200.594279 943.210999 1 1202.569449 4083.164551 2 1203.570696 1234.205078 1 1205.956640 6673.996582 4 1214.595450 8945.050781 5 1215.603749 3271.411621 2 1216.581235 1543.565918 1 1216.605287 1534.044189 1 1224.621852 12136.731445 7 1225.626451 5844.958496 3 1226.624170 1845.991211 1 1234.502446 1195.265869 1 1241.613334 1178.707031 1 1245.648547 1192.110596 1 1246.604291 1436.292969 1 1265.986573 14173.867188 8 1266.982865 4654.232910 3 1282.971940 1044.808594 1 1309.688977 13670.002930 7 1310.692485 6846.150391 4 1311.652271 16451.687500 9 1312.658036 9022.787109 5 1313.619982 1389.758789 1 1313.664959 1824.832031 1 1333.644237 2245.116211 1 1333.975554 2115.312744 1 1340.099458 1070.516357 1 1345.659223 5265.509277 3 1347.666594 2140.554443 1 1355.694007 11556.877930 6 1356.694213 9326.296875 5 1357.704978 2073.878418 1 1365.974981 10110.829102 6 1366.986589 2627.115723 1 1401.069860 981.504456 1 1407.662106 1085.181396 1 1425.236789 996.255066 1 1440.753005 9029.013672 5 1441.766077 4217.295410 2 1442.728450 8085.607910 4 1443.733242 5238.803711 3 1444.739084 1117.709717 1 1460.227787 961.098572 1 1464.273844 1072.500000 1 1465.969084 4693.644043 3 1466.213017 920.400085 1 1466.977026 1713.672852 1 1476.738554 1584.731689 1 1486.760289 6049.039063 3 1487.768069 3902.375977 2 1488.755170 1231.116943 1 1497.606799 991.280579 1 1498.614669 1121.592773 1 //