ACCESSION: MSBNK-NAIST-KNA00772
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY
CVSVTCORWBXHQV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1040451
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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
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853.397938 1522.888916 1
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883.377286 4340.464844 2
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916.477584 163807.984375 89
916.509036 2546.731445 1
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918.393855 2209.761719 1
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918.483252 9308.052734 5
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919.483289 2417.919434 1
920.421647 1429.344238 1
920.453302 6647.222168 4
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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
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978.409737 1081.544678 1
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1005.975263 8937.933594 5
1006.511980 1737.373291 1
1014.443611 3463.684326 2
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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
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//
