Creatine; LC-ESI-ITFT; MS; NEG

Outputs for Creatine; LC-ESI-ITFT; MS; NEG

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00772
Synonyms: Creatine, alpha-Methylguanidino acetic acid, Methylglycocyamine
Total mass: 131.1328
Formula: H9 C4 O2 N3

Structure file (with ALATIS unique atom labels)

Experimental information

MS type: MS
Instrument: LTQ Orbitrap XL, Thermo Scientfic
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: NEGATIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks: 134.034124,139.006887,141.532458,143.975272,148.952117,156.246266,160.892626,166.035577,173.118237,176.06709,184.3422,188.020394,193.057513,195.972765,198.049434,213.983403,218.03547,220.09308,228.0293,231.007143,234.554593,237.994211,241.091517,244.054357,249.016943,251.178717,260.019258,262.128042,265.067113,269.953081,272.021295,275.016751,283.099038,286.085027,289.025651,297.102381,300.101971,303.100355,307.137081,314.042589,317.018118,322.061963,324.126929,345.083906,351.027494,359.098994,366.173933,369.06364,375.125013,377.372513,391.795166,394.031768,396.172837,401.145955,414.183342,418.127351,426.021747,428.177966,432.11522,445.112337,448.088341,454.128768,460.187706,480.476349,490.167609,523.062378,525.222941,527.243637,545.213087,548.224785,551.990938,559.248113,562.248533,569.25772,571.282583,576.181856,579.156472,581.229133,585.196624,591.258418,607.177582,613.300841,621.236685,628.311677,631.204915,637.264366,654.046796,656.258205,658.311685,676.320027,690.2934,692.312605,700.289568,702.352823,707.25244,710.225442,712.296879,716.267797,722.325236,744.127331,752.30527,762.270163,766.109676,768.325919,785.341777,787.379015,790.384692,794.354245,807.392394,821.385388,824.386793,831.371338,833.417645,839.330985,847.335586,849.403736,853.397938,875.43991,883.377286,890.45342,899.406052,905.346751,916.425168,918.44644,921.451274,925.422204,938.461726,941.428952,952.455969,962.486409,972.360991,978.409737,982.016113,984.468412,1005.975263,1014.443611,1047.549141,1050.521262,1069.533898,1072.500594,1081.072076,1083.520695,1086.539051,1093.555961,1096.561491,1100.461719,1103.440381,1105.965432,1109.469008,1114.084431,1128.505815,1145.512899,1161.537467,1165.985321,1178.618927,1181.590682,1193.473957,1200.594279,1203.570696,1205.95664,1214.59545,1224.621852,1234.502446,1241.613334,1245.648547,1265.986573,1282.97194,1309.688977,1312.658036,1333.644237,1340.099458,1345.659223,1355.694007,1365.974981,1401.06986,1407.662106,1425.236789,1440.753005,1443.733242,1460.227787,1464.273844,1466.977026,1476.738554,1486.760289,1497.606799,
Replicated queried mass peaks: 112.985648, 114.019645, 129.933042, 129.984544, 130.029914, 130.030754, 130.036077, 130.045323, 130.046724, 130.047844, 130.048685, 130.050646, 130.051767, 130.052888, 130.054289, 130.05513, 130.057652, 130.059894, 130.062135, 130.063817, 130.066619, 130.068021, 130.068861, 130.069982, 130.071103, 130.071944, 130.073065, 130.074186, 130.075027, 130.075868, 130.07755, 130.078951, 130.083436, 130.084838, 130.087921, 130.094369, 130.101658, 130.106985, 130.139516, 131.061018, 131.063286, 131.063853, 131.065271, 131.950811, 132.003518, 132.018419, 132.019565, 132.023004, 132.024151, 132.025297, 132.02759, 132.029883, 132.031603, 132.034469, 132.035902, 132.036762, 132.037909, 132.039055, 132.040202, 132.041348, 132.047369, 132.056256, 132.066005, 132.109313, 133.026921, 133.033299, 133.035908, 140.549853, 166.038811, 166.040832, 166.042044, 167.978097, 168.035696, 168.037754, 184.344092, 185.996942, 218.88587, 221.103938, 228.038408, 229.986333, 238.994151, 239.735799, 242.074767, 246.030621, 260.911136, 261.043362, 261.057705, 261.084005, 261.099149, 261.102338, 261.109512, 261.111903, 261.114295, 261.119078, 261.125455, 261.131833, 261.136617, 261.14459, 261.150171, 261.15336, 261.15655, 261.159739, 261.162929, 261.205195, 261.352012, 262.134456, 263.093677, 263.099321, 263.103352, 263.105771, 263.131575, 263.1348, 263.138026, 264.101955, 273.028524, 275.951452, 283.106238, 283.113438, 283.117938, 284.109659, 284.115992, 285.081135, 285.08932, 285.113876, 287.049202, 287.057472, 297.108186, 297.113991, 297.116894, 298.104359, 298.111166, 299.086982, 299.104573, 299.109459, 299.114346, 300.106882, 301.046134, 308.140211, 315.050185, 316.010626, 316.053084, 323.05796, 324.058585, 325.026223, 351.162971, 352.165946, 359.107994, 360.707585, 361.056003, 392.031166, 392.064898, 392.113303, 392.130908, 392.141177, 392.145579, 392.158783, 392.163185, 392.169054, 392.177858, 392.189597, 392.199869, 392.210141, 392.213076, 392.223349, 392.230687, 392.23509, 392.24096, 392.246831, 392.252702, 392.334909, 392.606668, 393.180493, 393.184911, 393.204061, 393.211426, 393.215846, 394.132274, 394.145579, 394.150014, 394.157406, 394.167756, 394.178106, 394.181063, 394.191413, 394.198806, 394.203242, 394.207679, 395.172099, 395.17952, 415.183675, 416.150744, 416.158764, 419.130666, 429.612776, 430.146579, 430.173548, 446.120024, 447.079339, 447.122206, 448.120599, 455.196604, 456.095174, 523.213838, 523.234189, 523.252279, 523.270371, 523.28394, 523.306556, 523.478488, 524.255497, 524.27364, 524.287249, 524.294053, 525.23886, 525.250231, 525.259329, 525.277524, 526.240957, 527.207043, 545.251572, 546.25603, 547.219731, 549.220451, 552.167393, 560.251424, 561.217246, 561.244878, 569.275683, 569.29108, 569.298779, 570.280382, 577.189182, 578.151873, 578.193898, 586.265238, 587.164707, 622.241317, 654.290199, 654.315495, 654.340793, 654.359768, 654.366093, 654.391393, 654.631824, 655.344404, 655.372931, 656.289969, 656.309028, 656.340795, 656.598195, 657.263049, 657.310804, 657.342644, 658.273393, 659.314853, 677.324689, 678.288201, 690.317386, 691.253823, 691.319067, 692.285073, 693.315184, 700.317578, 700.34559, 700.363099, 700.377106, 700.398118, 701.34813, 708.259168, 709.26091, 717.333769, 723.33125, 724.302537, 744.372835, 754.266117, 785.362568, 785.375043, 785.40831, 785.433262, 785.474851, 786.378154, 786.411486, 787.328927, 787.341448, 787.416584, 788.335785, 788.352513, 788.381788, 789.344577, 789.382287, 808.116724, 808.390227, 809.359459, 822.391459, 823.354742, 823.381524, 831.416629, 831.439276, 832.418504, 835.425894, 841.296111, 848.338371, 848.394393, 876.443988, 885.339924, 900.405713, 905.980119, 916.446134, 916.477584, 916.509036, 916.524762, 917.437594, 917.479596, 918.393855, 918.483252, 919.451684, 919.483289, 920.421647, 920.453302, 940.43105, 953.461952, 954.452816, 963.485728, 964.492263, 985.4671, 1006.51198, 1048.549137, 1049.473481, 1049.518445, 1050.566294, 1051.519075, 1052.524761, 1071.499281, 1073.470086, 1084.525415, 1085.524775, 1093.590123, 1094.554149, 1095.560556, 1101.46938, 1106.966746, 1110.53801, 1111.433527, 1115.540137, 1146.517068, 1147.478494, 1179.621022, 1180.586076, 1181.943749, 1182.588888, 1183.557587, 1183.596052, 1193.94927, 1202.569449, 1215.603749, 1216.581235, 1216.605287, 1225.626451, 1226.62417, 1246.604291, 1266.982865, 1310.692485, 1311.652271, 1313.619982, 1313.664959, 1333.975554, 1347.666594, 1356.694213, 1357.704978, 1366.986589, 1441.766077, 1442.72845, 1444.739084, 1465.969084, 1466.213017, 1487.768069, 1488.75517, 1498.614669,
Processing time: 0:00:00.794244
Queried mass list: ['104.035', '112.052', '115.004', '129.014', '131.059']

Queried mass	Num. matched formulas	Num. matched fragments
104.035477	No match found!	No match found!
112.051654 (link to fragments)	3	5
115.003565 (link to fragments)	3	5
129.013976 (link to fragments)	1	1
131.059034 (link to fragments)	1	1