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

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

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00744
Synonyms: Phosphoenolpyruvate, Phosphoenolpyruvic acid, PEP
Total mass: 168.0418
Formula: P1 C3 O6 H5

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: 171.997072,174.101004,176.897171,179.42249,181.699266,184.374832,193.345186,195.926125,198.907903,201.997319,204.073772,206.688987,208.933075,212.024677,216.699806,218.884646,226.975157,229.011556,231.934631,234.338243,236.89579,238.995547,242.858697,244.932642,247.838478,254.892665,256.993745,259.01062,262.41372,264.867469,266.937547,269.360766,272.95609,274.988318,277.020676,280.872332,282.906551,285.099324,288.899438,291.035716,296.997916,300.003774,302.888112,305.430661,308.858866,310.9243,314.875934,316.985061,319.919347,326.868451,328.935929,331.00033,334.949155,336.972323,339.743868,343.99406,346.812592,348.850785,350.959164,354.973237,357.201214,359.363984,362.908857,367.705096,372.879846,374.979552,378.872798,384.890107,386.977136,388.99565,391.284319,394.275709,396.941202,400.856185,406.826533,408.893175,410.929959,414.905708,418.824435,421.910115,424.90754,427.023617,429.919128,432.90374,437.332985,439.912002,442.350387,444.484929,453.640979,456.881993,459.018647,461.054341,464.980868,469.101704,472.948987,476.839859,478.908252,480.972194,484.966729,492.932812,495.909206,499.975466,502.939246,506.947938,509.830451,511.977311,522.913242,526.898428,533.029593,537.8799,540.966431,547.045642,551.041493,554.982467,558.898464,561.875936,565.03456,567.059872,573.022719,576.96394,579.072217,584.811677,586.906737,589.015777,592.967909,597.903489,600.639084,603.029625,607.893361,609.979991,617.967338,620.018584,622.989781,625.597895,631.987624,634.033718,636.854252,645.014783,647.261388,650.014168,654.824898,661.617357,664.025684,670.98845,674.929841,677.038365,685.006033,692.849799,696.864005,699.020359,702.046972,706.868813,708.946969,712.020403,716.945538,719.02461,722.963848,725.966351,728.147917,730.958733,733.039104,742.068353,744.944871,747.054416,750.841592,752.866961,755.022029,760.991449,766.10567,768.901623,771.012689,775.004123,782.972907,785.836818,796.991745,806.050409,808.116724,816.991124,819.015534,830.100175,832.981435,841.079471,845.019674,852.033653,854.741896,861.027232,865.950508,869.112562,873.007909,888.939265,899.987285,905.985271,913.961452,918.541105,925.034056,938.011068,940.049759,953.061591,961.038186,967.083692,974.030135,982.510494,989.047956,998.983138,1005.969235,1009.062721,1013.004506,1023.081163,1037.09714,1050.688538,1063.886402,1080.924348,1099.152449,1105.965432,1113.824532,1121.044025,1123.729407,1128.606095,1135.066361,1165.985321,1205.95664,1217.953304,1229.070887,1243.102501,1250.037395,1255.953397,1265.978062,1282.97194,1305.962819,1317.939253,1347.39557,1355.939238,1365.974981,1387.974689,1417.754032,1427.649086,1443.681423,1459.995886,1464.750333,1466.977026,1471.061846,1487.887337,
Replicated queried mass peaks: 100.990901, 101.841061, 102.116761, 102.17586, 103.353801, 103.91169, 103.920096, 105.452354, 106.006721, 106.580437, 106.583971, 108.361769, 108.558956, 109.186732, 110.985469, 111.634218, 114.465815, 115.720836, 116.167338, 121.954021, 122.535978, 122.705548, 123.248683, 123.702061, 126.227144, 126.299518, 129.018959, 132.115912, 133.416498, 134.047025, 138.979953, 144.753913, 145.890482, 149.35857, 150.665844, 150.979747, 152.251605, 152.80931, 152.894641, 152.917146, 152.988981, 156.098774, 158.925159, 160.911907, 163.080842, 165.593854, 165.911959, 166.919859, 166.937381, 166.961018, 166.963872, 166.967948, 166.971616, 166.974877, 166.978546, 166.982215, 166.985884, 166.994446, 167.012794, 168.792997, 168.889574, 168.899112, 168.978764, 168.990385, 169.019026, 169.457029, 173.048973, 174.601195, 174.927694, 175.318248, 175.492931, 176.904284, 176.906951, 176.926068, 176.995449, 177.036386, 177.037276, 177.039946, 177.043951, 177.047957, 178.043327, 178.443016, 179.562423, 179.880607, 180.665325, 180.906431, 180.948271, 180.990127, 181.352251, 181.865038, 182.753311, 185.399326, 185.892031, 185.901609, 193.4824, 194.880079, 194.917606, 194.922747, 194.92686, 194.931488, 194.936116, 194.962858, 195.005553, 195.050321, 196.56134, 196.922651, 196.931004, 198.922744, 198.982124, 199.000686, 200.906649, 202.157966, 202.695567, 202.922567, 203.959807, 204.082585, 208.395492, 208.942775, 210.19517, 213.016228, 216.898225, 216.903054, 216.908485, 216.913918, 218.642566, 218.904838, 220.697646, 227.226034, 227.983117, 228.505605, 228.875424, 228.901594, 230.142585, 232.873086, 232.883158, 233.901708, 234.792313, 237.896434, 238.904129, 238.907617, 240.961435, 243.696027, 244.86096, 244.950025, 245.868112, 245.916192, 245.993441, 246.876361, 246.885888, 246.912275, 246.940865, 247.848062, 248.845534, 248.855176, 248.864818, 249.62982, 255.79228, 256.014252, 256.852918, 256.870807, 256.999194, 257.0062, 257.012427, 257.01632, 257.019433, 258.009405, 258.868132, 260.811636, 264.878056, 264.920414, 264.927746, 264.935078, 264.942411, 264.948929, 264.956262, 264.963596, 265.017384, 265.94086, 265.944956, 266.323918, 266.945787, 266.957324, 268.922808, 268.941972, 273.798107, 274.779084, 274.937494, 274.952137, 274.993487, 274.996933, 275.002103, 275.008996, 275.016751, 275.024506, 275.032261, 275.040017, 275.077077, 275.096903, 275.255588, 276.019884, 277.024161, 278.024294, 278.947975, 286.736137, 286.910509, 286.923364, 288.908716, 288.918922, 288.947686, 289.008013, 289.01544, 289.024723, 289.033078, 289.040505, 289.048861, 289.058146, 289.118507, 289.429902, 289.980485, 290.035537, 290.03927, 292.893439, 298.907252, 298.974632, 300.859706, 301.031332, 302.897076, 305.572908, 306.862688, 307.279503, 308.862968, 308.86707, 309.858084, 309.867359, 309.87045, 310.854911, 315.188633, 317.852636, 317.863342, 318.854972, 318.861426, 318.933512, 319.93232, 319.936645, 320.876091, 327.421823, 328.045066, 328.811981, 330.841103, 330.849062, 334.956104, 334.966528, 335.960199, 336.240758, 336.857822, 336.943108, 336.960636, 338.987934, 344.269054, 344.997932, 345.793506, 356.938612, 358.915216, 358.955044, 359.918066, 364.903721, 368.998012, 372.958759, 372.962842, 372.971007, 372.983255, 372.995504, 373.007753, 373.977356, 373.986921, 374.987784, 376.954584, 378.909026, 378.941079, 386.013882, 386.866415, 386.985765, 386.99008, 386.99871, 387.011656, 387.867498, 388.003195, 388.824666, 388.87537, 389.002898, 389.232027, 390.891253, 390.980335, 391.849383, 394.965882, 395.901832, 395.968813, 397.803228, 398.890736, 398.899767, 400.895611, 401.013926, 401.490751, 402.00954, 407.884347, 407.893685, 408.010441, 408.821326, 408.902548, 408.982231, 409.013485, 409.41073, 409.985726, 410.026507, 410.956715, 412.915411, 415.820536, 415.834955, 416.828418, 416.900779, 416.912037, 418.895697, 424.988636, 425.895516, 426.021747, 426.903606, 428.920483, 430.916193, 430.924643, 431.915035, 432.912248, 432.924161, 442.982086, 442.99794, 443.013795, 444.001986, 445.002356, 454.906836, 456.998254, 457.001945, 457.014866, 457.031479, 457.046247, 458.018817, 460.344415, 466.957249, 470.951864, 477.900009, 478.542148, 478.997367, 481.980182, 485.835533, 486.84262, 486.915689, 486.962381, 496.918492, 500.931525, 508.924726, 509.926161, 523.987993, 524.870627, 528.882849, 533.893226, 533.963153, 538.885318, 552.044846, 552.861782, 552.874062, 562.94689, 565.057398, 565.0777, 565.91103, 566.061124, 566.190913, 573.043452, 578.914288, 578.940605, 579.095912, 580.076577, 581.075613, 584.883825, 587.038388, 593.874651, 594.884887, 594.958908, 598.899105, 599.106838, 600.906162, 601.053687, 603.228314, 604.916928, 604.959094, 608.89985, 608.973663, 610.980256, 618.975684, 624.995252, 627.043053, 634.936544, 635.033282, 638.027928, 646.978366, 648.954053, 649.007153, 655.88357, 656.483776, 662.27053, 663.024651, 664.8994, 665.028986, 676.901926, 678.916088, 679.04645, 686.981654, 697.68844, 702.926395, 703.264532, 706.939831, 720.955448, 733.654435, 734.045046, 735.045531, 742.981973, 743.066156, 748.11255, 754.140894, 756.993514, 766.879454, 770.026714, 775.877169, 776.882589, 776.956233, 786.957587, 809.120249, 810.108219, 810.125644, 820.066056, 831.004618, 832.995062, 842.085017, 846.027648, 852.988308, 855.096097, 856.103228, 866.123852, 874.173807, 874.921404, 901.023682, 906.088321, 915.037777, 939.048612, 968.0788, 1006.970641, 1106.966746, 1125.696261, 1129.014515, 1166.986407, 1206.138642, 1206.962121, 1256.954705, 1266.982865, 1356.949159, 1366.967491, 1417.93559, 1465.958479,
Processing time: 0:00:01.522596
Queried mass list: ['100.233', '102.964', '104.994', '107.991', '110.024', '112.518', '114.951', '118.016', '120.946', '123.150', '125.319', '128.526', '130.854', '133.364', '138.975', '144.447', '148.964', '152.071', '154.733', '156.939', '159.029', '161.666', '165.036', '167.978']

Queried mass	Num. matched formulas	Num. matched fragments
100.233195	No match found!	No match found!
102.964428	No match found!	No match found!
104.993731	No match found!	No match found!
107.991261	No match found!	No match found!
110.023987	No match found!	No match found!
112.517648	No match found!	No match found!
114.951389	No match found!	No match found!
118.016252 (link to fragments)	1	1
120.94609 (link to fragments)	1	1
123.149992 (link to fragments)	1	1
125.319479	No match found!	No match found!
128.52588	No match found!	No match found!
130.853762	No match found!	No match found!
133.363815	No match found!	No match found!
138.974691	No match found!	No match found!
144.447407	No match found!	No match found!
148.964139 (link to fragments)	1	5
152.07146 (link to fragments)	2	6
154.733043 (link to fragments)	1	1
156.938943	No match found!	No match found!
159.029304	No match found!	No match found!
161.665775 (link to fragments)	1	1
165.035663 (link to fragments)	1	1
167.978097 (link to fragments)	1	1