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: KNA00550
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: 195.046203,198.969398,202.924205,204.998366,208.956471,211.977439,216.019176,218.958695,220.992794,226.948025,229.010901,232.964423,238.894362,244.938436,247.938024,250.941221,253.918267,255.987166,258.984633,261.941319,272.933087,274.998656,278.962059,280.982642,283.954105,286.964688,288.986665,292.96069,294.992872,298.870154,301.003704,310.161272,312.899648,314.943505,316.983995,319.909617,321.954976,324.948741,327.951915,330.919565,332.954483,336.96648,341.897871,345.962434,354.936596,359.001304,363.966545,367.943666,372.288791,378.840755,380.982653,383.035106,390.035575,392.971416,396.908333,400.956279,405.015647,407.032802,409.955928,413.949337,417.946491,420.99308,424.967119,426.995276,429.922496,433.962446,436.953094,442.302932,446.94899,448.991097,451.049043,453.944157,457.939194,467.04305,473.030613,479.874005,488.868253,494.867633,497.735693,502.864671,504.926907,507.926238,510.92619,512.985578,515.955239,519.051285,522.112165,526.909854,530.908546,532.964499,535.046446,539.034246,542.904243,554.975057,557.028434,559.955905,564.010786,570.998916,575.072933,597.053654,600.341614,603.334695,609.9373,613.019724,618.987322,621.01149,626.011978,628.993627,640.970219,646.263864,649.967205,659.206119,662.905324,665.058148,669.935599,672.910293,681.023188,686.995262,690.547031,695.988992,703.655808,705.918196,707.981481,717.969406,727.958633,734.932592,746.017773,759.897968,786.870006,789.080681,803.458202,809.324658,832.995062,841.99269,851.441914,854.638039,864.983628,871.285294,873.929702,884.315556,886.959662,896.919247,899.008691,905.974967,911.700062,919.983919,937.051109,955.155149,966.005026,973.289675,1005.969235,1065.994028,1087.019637,1098.808293,1105.916791,1108.854856,1144.919814,1155.9558,1165.985321,1178.374334,1182.980837,1189.542114,1205.95664,1243.168748,1256.811588,1265.978062,1290.182318,1322.397964,1333.975554,1352.690616,1365.974981,1382.957032,1415.73906,1453.682077,1465.969084,1499.206719,
Replicated queried mass peaks: 103.383386, 103.916293, 103.920296, 104.92811, 111.004027, 111.005131, 111.00712, 111.008888, 111.010656, 111.012203, 111.01397, 111.867229, 112.012, 112.985421, 113.778734, 114.951622, 126.030708, 127.548437, 127.956556, 129.021174, 130.698078, 137.945675, 138.979953, 139.006887, 139.891704, 140.966957, 142.890974, 142.943589, 142.959735, 142.965871, 144.959122, 144.99606, 145.008266, 145.52562, 145.890482, 145.966751, 148.952461, 154.982805, 154.998116, 155.951123, 156.959003, 158.892611, 159.893658, 160.892241, 161.961719, 161.965224, 162.892928, 162.971513, 162.98763, 164.895156, 164.950777, 164.966788, 165.204428, 166.97447, 167.174393, 167.946018, 167.987558, 168.94308, 170.003475, 172.953963, 173.001673, 173.008982, 174.012065, 178.982405, 180.961608, 180.964828, 180.997947, 182.423753, 182.705243, 183.946104, 184.420721, 184.976528, 185.997901, 188.998373, 189.956794, 190.941963, 190.944954, 190.973371, 190.983344, 190.98484, 190.988331, 190.991821, 190.994315, 190.995811, 190.997307, 190.9998, 191.001795, 191.00379, 191.005785, 191.008279, 191.009775, 191.011271, 191.015261, 191.019252, 191.023242, 191.027233, 191.029228, 191.031223, 191.03272, 191.038207, 191.0412, 191.046189, 191.048185, 191.05018, 191.053174, 191.065149, 191.157491, 191.239408, 192.018741, 192.022763, 192.026282, 193.023055, 194.026589, 195.050321, 195.982095, 196.364161, 196.993674, 198.982124, 199.000686, 199.940646, 200.936243, 200.948621, 206.960976, 206.97729, 209.838658, 210.751875, 210.935812, 212.914647, 212.971007, 212.984513, 213.000957, 213.413265, 213.992865, 217.015354, 217.950945, 219.336256, 220.575667, 220.650576, 226.964175, 228.937585, 228.943475, 229.052157, 229.946801, 230.551437, 232.987938, 234.971861, 238.904129, 239.971608, 245.946796, 246.935733, 248.938266, 248.987991, 250.950985, 251.949888, 252.946406, 253.948083, 254.942647, 257.0062, 257.97574, 257.982785, 257.985917, 259.021646, 260.968475, 275.009857, 275.016751, 275.021059, 275.023644, 276.019884, 276.928362, 279.672034, 279.964749, 280.859882, 281.966733, 282.3222, 283.962241, 284.964768, 285.254909, 285.94155, 292.966375, 292.977744, 293.996051, 295.938015, 295.992847, 296.998883, 301.971956, 302.992711, 310.967809, 312.954032, 314.898103, 315.898154, 316.897647, 318.898004, 320.956467, 322.942802, 322.951574, 323.950603, 323.955009, 324.962021, 325.182377, 328.097832, 328.934802, 329.943627, 331.946682, 331.958109, 332.902836, 333.957656, 334.954946, 334.95842, 338.742798, 338.982038, 341.907427, 342.904571, 346.893142, 360.886264, 364.961674, 368.799893, 378.896485, 383.046437, 383.057768, 384.049782, 385.049938, 391.031461, 391.893351, 391.968114, 392.035566, 396.972581, 405.027967, 405.035668, 405.040288, 406.030847, 406.990915, 407.003325, 407.994871, 408.007327, 408.952542, 411.913783, 418.955636, 421.00124, 421.037147, 421.995268, 422.996109, 425.001879, 425.965268, 426.021747, 426.948604, 426.961938, 426.975273, 427.008613, 427.960437, 427.967128, 428.013968, 428.959086, 428.985944, 429.988187, 431.286545, 434.965049, 434.970191, 435.929857, 435.943614, 435.957372, 435.965971, 435.97113, 436.965174, 437.967816, 442.97504, 443.01908, 443.947197, 443.977241, 447.948595, 447.957551, 448.924599, 448.944367, 449.948873, 450.920573, 450.942282, 451.993446, 457.948451, 458.946194, 459.941609, 459.949064, 473.949391, 480.882526, 480.928353, 489.025537, 489.876595, 489.993379, 490.028218, 494.965401, 495.013256, 495.967632, 503.959392, 504.967638, 505.970311, 506.926374, 508.924726, 510.961102, 511.00693, 513.908774, 513.932986, 513.950596, 513.961603, 513.968207, 514.953662, 519.955068, 520.055883, 520.962293, 531.961689, 532.906388, 540.907007, 542.944874, 560.961123, 598.0582, 599.056973, 601.340543, 602.34476, 618.998961, 619.036787, 620.04192, 627.984497, 629.993241, 641.019276, 650.973319, 662.953696, 671.902272, 671.948341, 681.05005, 681.903762, 681.934041, 682.351424, 696.996094, 703.885085, 705.946545, 705.978439, 706.006791, 706.982447, 718.9809, 735.934892, 747.328388, 789.973433, 803.944633, 842.999875, 887.638779, 898.006271, 899.72719, 912.511945, 1006.976678, 1105.965432, 1106.966746, 1109.608659, 1166.986407, 1167.996325, 1206.970043, 1257.257858, 1266.982865, 1267.988864, 1322.643304, 1324.043957, 1366.97704, 1466.977026, 1467.975382,
Processing time: 0:00:02.437166
Queried mass list: ['103.040', '105.936', '108.020', '110.988', '113.013', '118.279', '122.012', '124.135', '126.249', '129.019', '136.010', '138.951', '141.695', '143.951', '147.030', '151.026', '154.038', '156.895', '158.938', '161.894', '164.590', '166.946', '169.012', '171.946', '173.962', '177.040', '180.931', '182.978', '185.686', '188.675', '190.882', '192.961']

Queried mass	Num. matched formulas	Num. matched fragments
103.040071 (link to fragments)	1	12
105.935822 (link to fragments)	1	12
108.020314	No match found!	No match found!
110.98834	No match found!	No match found!
113.012881	No match found!	No match found!
118.278774	No match found!	No match found!
122.01231	No match found!	No match found!
124.134687	No match found!	No match found!
126.248849 (link to fragments)	1	2
129.019236 (link to fragments)	1	2
136.0103	No match found!	No match found!
138.951479 (link to fragments)	1	3
141.695474 (link to fragments)	1	3
143.951448 (link to fragments)	1	3
147.029711 (link to fragments)	1	3
151.026022	No match found!	No match found!
154.037925	No match found!	No match found!
156.89475	No match found!	No match found!
158.938408	No match found!	No match found!
161.893591	No match found!	No match found!
164.589943	No match found!	No match found!
166.946346 (link to fragments)	1	7
169.011969 (link to fragments)	1	7
171.945943 (link to fragments)	1	7
173.961769 (link to fragments)	1	7
177.039946 (link to fragments)	1	7
180.930798	No match found!	No match found!
182.977564 (link to fragments)	1	1
185.6863 (link to fragments)	1	1
188.675288 (link to fragments)	1	1
190.88166 (link to fragments)	1	1
192.961258 (link to fragments)	1	1