Citric acid; LC-ESI-ITFT; MS; NEG

Outputs for Citric acid; LC-ESI-ITFT; MS; NEG

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00812
Synonyms: Citrate, Citric acid, 2-Hydroxy-1,2,3-propanetricarboxylic acid, 2-Hydroxytricarballylic acid
Total mass: 192.1232
Formula: H8 C6 O7

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: 195.225939,197.905231,199.940646,202.578941,206.020853,208.956471,211.000652,216.018576,218.609586,222.455514,226.948025,229.449568,232.987266,235.281111,237.716986,242.89946,244.938436,248.937523,251.949888,254.942647,257.870089,260.616779,265.579886,272.991877,275.425637,278.962059,282.672055,286.96377,291.407536,293.996051,296.996949,302.992711,309.48641,312.34303,315.61088,320.761012,322.951574,327.950793,332.569145,339.076389,342.001807,346.02931,348.058138,354.935333,359.840676,368.446889,372.969646,378.608211,381.951099,383.998597,389.073935,391.968114,402.00954,404.869391,406.990915,414.041642,416.65322,420.99308,424.967119,427.01028,431.7777,433.962446,436.965174,442.97504,445.488709,447.946803,450.940473,453.988014,457.007483,459.949064,470.926762,474.911909,479.874006,485.414983,487.989268,490.886004,498.044238,502.862541,504.937625,511.859144,521.056659,529.923053,534.056411,538.080287,548.647005,550.977958,559.910847,562.039531,571.421915,576.02772,581.997644,590.992317,597.053654,600.341614,605.763896,613.981487,616.01868,618.080545,621.01149,628.990647,638.027928,640.970219,649.967205,652.535685,658.857712,662.950471,671.948341,677.188163,682.91078,693.118631,706.914974,715.099415,724.214157,742.068353,752.090901,766.10567,774.022689,780.816686,785.030017,788.327422,791.628813,796.006449,806.007174,808.116724,811.067451,827.989539,833.045028,836.457879,843.0045,855.025239,862.030518,864.983628,879.722898,886.909757,889.575541,897.650485,904.112821,908.898049,913.643099,917.994355,932.692969,937.3384,942.887759,966.095791,977.779798,986.560973,998.035318,1005.896902,1020.021509,1035.98117,1045.470407,1057.009817,1063.938852,1078.986556,1088.510804,1090.937098,1094.70468,1105.965432,1113.880719,1145.996495,1155.9558,1165.985321,1182.97315,1189.774685,1198.906268,1205.95664,1215.475642,1218.22639,1242.812731,1244.89304,1250.739089,1255.953397,1259.560339,1265.978062,1271.50218,1278.719611,1282.97194,1292.461746,1298.098449,1302.945346,1305.953902,1313.853886,1319.658436,1331.916027,1339.247169,1355.939238,1363.878999,1365.974981,1371.245717,1373.387557,1382.957032,1398.694938,1420.329366,1431.969824,1438.513571,1455.936047,1465.969084,1471.680307,1482.955151,1487.648816,
Replicated queried mass peaks: 100.28042, 101.025424, 101.735514, 102.983775, 103.17438, 103.880478, 103.920096, 104.147235, 104.779623, 104.92811, 106.13675, 107.337816, 107.513466, 107.685748, 108.017768, 109.02374, 110.869586, 111.00712, 111.008667, 111.009993, 111.010656, 112.012, 112.545164, 112.944363, 112.956156, 112.985421, 113.024685, 113.135779, 114.050474, 114.951622, 115.938929, 118.564121, 121.564889, 122.125189, 122.488838, 124.749188, 125.016546, 126.851598, 126.90452, 129.361579, 130.060174, 130.460989, 134.047025, 134.048491, 135.161995, 138.601221, 138.951169, 138.979643, 138.980262, 139.130516, 142.890974, 142.943267, 142.965871, 144.729567, 147.029374, 148.952117, 149.125371, 150.435853, 150.979747, 151.639073, 152.115049, 152.462654, 154.588051, 154.692323, 154.982441, 154.998116, 156.959003, 158.93803, 159.893658, 160.390632, 160.892241, 161.961329, 164.696112, 164.966788, 166.945939, 170.970782, 172.953533, 173.008552, 173.640131, 174.727234, 174.918078, 176.903839, 179.116389, 180.998407, 181.76314, 182.417236, 182.977097, 184.390915, 184.976528, 190.611895, 190.881162, 190.927508, 190.973371, 190.976862, 190.978358, 190.979355, 190.988829, 191.001795, 191.005286, 191.006783, 191.010773, 191.019252, 191.023242, 191.027731, 191.031223, 191.03272, 191.036212, 191.037708, 191.046688, 191.048684, 191.05966, 191.065149, 191.157491, 192.018238, 192.02226, 192.026282, 192.990127, 192.991646, 193.023055, 193.026095, 198.791353, 200.948621, 202.956978, 206.729414, 206.97729, 207.182222, 209.299866, 209.986328, 211.17216, 212.971007, 217.015354, 218.93054, 218.987468, 222.616704, 228.031251, 228.943475, 229.939555, 229.944166, 229.946142, 233.227317, 234.971861, 236.610167, 249.18407, 250.941221, 250.950985, 252.945646, 257.982785, 260.654938, 274.066216, 274.1957, 274.92802, 282.707974, 283.961337, 288.321404, 291.797019, 294.984257, 294.992872, 295.995734, 303.046526, 303.633438, 312.515183, 315.697763, 315.898154, 316.981862, 321.956068, 323.955009, 324.947634, 328.043944, 332.953335, 342.292361, 346.032958, 346.04512, 346.054849, 346.064579, 346.075526, 347.040889, 347.051882, 347.05799, 359.902586, 374.513551, 379.007984, 382.876528, 383.04502, 384.04836, 386.009583, 391.031461, 392.939039, 393.785101, 403.013451, 403.187763, 405.027967, 406.030847, 407.003325, 408.010441, 408.95098, 421.00124, 425.965268, 425.991845, 426.021747, 426.961938, 427.967128, 428.012295, 428.959086, 428.984265, 431.947259, 431.962524, 434.968477, 435.957372, 437.967816, 445.979418, 446.94899, 447.957551, 448.944367, 448.991097, 449.948873, 457.939194, 458.509976, 458.946194, 461.5148, 480.882526, 480.928353, 502.909414, 504.789744, 512.864868, 529.946101, 539.083902, 539.746643, 560.063567, 561.066564, 563.045319, 564.015847, 576.038168, 582.045395, 583.001649, 583.046864, 592.000647, 593.003375, 597.254912, 601.337757, 602.341967, 614.985852, 619.036787, 620.018584, 621.020262, 641.01621, 641.212493, 650.083056, 650.973319, 672.956466, 683.214333, 693.877717, 693.929519, 694.939075, 743.069983, 753.09728, 768.056406, 774.071513, 796.053125, 844.217373, 886.964652, 898.896663, 905.974967, 918.404372, 1005.969235, 1006.976678, 1064.903322, 1088.54473, 1088.836557, 1106.340765, 1106.966746, 1115.209364, 1166.775545, 1166.986407, 1183.0654, 1206.954199, 1207.437589, 1256.744247, 1261.022696, 1266.395166, 1266.420709, 1266.982865, 1273.182774, 1283.970969, 1356.949159, 1357.941301, 1366.97704, 1367.970643, 1373.955072, 1383.968112, 1456.944164, 1457.942812, 1466.966411, 1483.343642,
Processing time: 0:00:02.200777
Queried mass list: ['100.189', '102.493', '104.516', '107.036', '110.726', '112.892', '114.950', '118.384', '120.921', '124.647', '126.668', '129.019', '134.044', '137.940', '140.967', '143.403', '145.967', '148.499', '150.568', '154.106', '156.894', '158.925', '161.365', '163.785', '165.967', '170.961', '173.002', '175.322', '177.796', '180.962', '183.430', '186.933', '188.998', '191.015']

Queried mass	Num. matched formulas	Num. matched fragments
100.189414 (link to fragments)	1	8
102.493294 (link to fragments)	1	12
104.516288 (link to fragments)	1	12
107.036325 (link to fragments)	2	16
110.726142	No match found!	No match found!
112.891769	No match found!	No match found!
114.949759	No match found!	No match found!
118.384076	No match found!	No match found!
120.921466	No match found!	No match found!
124.647375	No match found!	No match found!
126.667978 (link to fragments)	1	2
129.018959 (link to fragments)	1	2
134.044386 (link to fragments)	1	2
137.940472	No match found!	No match found!
140.966957 (link to fragments)	1	3
143.402868 (link to fragments)	1	3
145.966751 (link to fragments)	1	3
148.499446 (link to fragments)	1	3
150.567711	No match found!	No match found!
154.105853	No match found!	No match found!
156.894379	No match found!	No match found!
158.924781	No match found!	No match found!
161.364833	No match found!	No match found!
163.784659	No match found!	No match found!
165.966883	No match found!	No match found!
170.960646 (link to fragments)	1	7
173.001673 (link to fragments)	1	7
175.321757 (link to fragments)	1	7
177.795827 (link to fragments)	1	3
180.961608	No match found!	No match found!
183.430129 (link to fragments)	1	1
186.933078 (link to fragments)	1	1
188.998373 (link to fragments)	1	1
191.015261 (link to fragments)	1	1