L-(-)-Phenylalanine; LC-ESI-ITFT; MS; NEG

Computational Annotation of MS Peaks (CAMP)

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Submission id: KNA00760

Outputs for L-(-)-Phenylalanine; LC-ESI-ITFT; MS; NEG

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00760
Synonyms: L-Phenylalanine, (S)-alpha-Amino-beta-phenylpropionic acid, L-(-)-Phenylalanine
Total mass: 165.1887
Formula: H11 C9 O2 N1

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: 168.96175,172.940642,174.979722,177.02793,180.381211,184.367738,187.860244,191.358381,194.337416,197.044877,200.047517,202.504876,204.743519,211.000652,213.047362,216.992404,219.649587,222.02049,226.977741,232.058139,235.726302,240.338646,244.003221,248.959787,250.987792,253.966433,257.992963,260.053324,263.995761,272.003495,274.841054,278.051447,282.006097,287.07585,289.943171,292.943638,297.421921,299.934084,301.968982,307.97983,310.001373,315.957565,318.009006,321.985538,324.397208,329.150186,334.086832,338.054779,340.472658,346.054849,349.410335,352.128491,355.114797,359.327949,367.959668,376.153881,383.0691,387.064883,389.081185,392.081032,394.527279,396.761966,399.098529,402.082646,407.24078,413.102533,415.533928,418.04821,420.082285,423.042134,425.991845,428.067508,431.036209,437.082547,441.063032,443.1389,445.975859,448.002335,452.066075,460.751488,463.097959,467.100264,472.935384,481.087802,484.964712,487.033447,492.639333,495.065279,498.065238,503.018101,505.070559,507.945703,513.106331,518.18774,526.564973,529.759455,532.175013,538.193496,541.056774,546.152325,549.152368,554.160827,557.160098,561.043967,564.193036,573.053819,584.234967,593.14527,600.163793,603.46631,606.104873,613.051268,615.127063,618.135709,620.879939,624.087028,632.179775,636.368704,639.030852,641.955506,647.952615,652.044679,655.966089,673.910669,676.170517,678.779081,682.247043,684.268217,690.139233,702.275463,710.096724,712.21787,720.027384,735.207455,739.049012,742.033982,744.073643,752.110385,757.131256,760.115684,764.046631,766.10567,778.488764,781.064074,788.227069,791.065232,797.174566,801.52546,804.198786,808.073323,812.045875,819.015534,821.091928,824.843122,831.942275,840.720126,850.086997,854.057731,858.921268,861.027232,865.964952,871.110399,876.066644,881.144369,886.052061,890.082044,895.859525,905.980119,917.358848,923.409681,927.953799,930.962516,933.225973,939.119292,945.183893,955.143994,958.134719,961.060702,969.075444,977.127383,990.25965,997.154281,1000.213141,1005.969235,1008.082381,1023.130625,1026.104922,1039.081326,1041.141024,1048.215646,1063.126305,1065.994028,1068.20026,1071.969922,1075.079951,1105.965432,1133.298325,1137.97636,1142.20192,1149.449153,1155.9558,1165.985321,1169.256791,1178.32084,1194.362477,1200.146413,1203.689036,1205.877522,1208.548106,1217.22285,1231.794428,1233.978145,1236.75089,1255.953397,1265.152976,1267.971803,1270.030112,1274.230541,1282.97194,1291.777284,1295.064148,1305.944986,1312.568188,1315.907719,1321.117852,1326.641949,1333.966349,1340.219956,1362.975407,1365.974981,1375.216405,1382.966749,1389.059742,1433.958002,1442.024684,1465.969084,1470.99789,1474.232911,1478.509195,1485.537159,1487.746386,
Replicated queried mass peaks: 104.712785, 105.225013, 105.703631, 112.983606, 112.985421, 112.98769, 112.989278, 113.293727, 113.988828, 114.223488, 114.951622, 119.511749, 122.588017, 123.599969, 125.969517, 128.021664, 128.549558, 131.563925, 134.046731, 137.7567, 137.757616, 139.006887, 143.034687, 146.967418, 147.04487, 148.047813, 153.003283, 154.973328, 160.841743, 162.786143, 162.838737, 164.061428, 164.064604, 164.068178, 164.071354, 164.074928, 164.077707, 164.835565, 164.927965, 165.071319, 165.074524, 166.933713, 167.042974, 170.018971, 170.943754, 174.150058, 174.917641, 175.670954, 175.683271, 176.172187, 176.935406, 188.556851, 189.363144, 192.927839, 195.727314, 197.962578, 198.588166, 200.681948, 201.412798, 202.523933, 202.988119, 204.051743, 204.271648, 206.604802, 213.998188, 214.240889, 215.05546, 217.990465, 220.006123, 221.071642, 222.02424, 222.02924, 223.032714, 224.026535, 227.088906, 228.839449, 233.061864, 242.269147, 244.008262, 244.615741, 249.048127, 249.569473, 250.051366, 253.003419, 254.967259, 255.96318, 260.59055, 261.044955, 262.019029, 262.053489, 265.204142, 266.011339, 272.95609, 273.007217, 276.084008, 278.060207, 279.985105, 280.039991, 283.999311, 287.117208, 287.948088, 288.020107, 288.516667, 289.947835, 290.014074, 290.946623, 290.966314, 291.006639, 291.016018, 291.940213, 293.937012, 293.964625, 294.028435, 294.042723, 297.938144, 299.972361, 300.045993, 303.931538, 303.962574, 308.022722, 309.016856, 311.005109, 316.029731, 317.012786, 326.067159, 330.153202, 338.987934, 351.11076, 351.121947, 351.131892, 351.14308, 351.151782, 352.134733, 353.092984, 353.097998, 353.108026, 353.119309, 354.110539, 355.879677, 357.007421, 357.087724, 360.969175, 367.990341, 368.033023, 369.957389, 376.729301, 377.950732, 384.076801, 385.068496, 385.079917, 387.460836, 388.886961, 390.080694, 391.076753, 393.074461, 397.12355, 399.113593, 399.80443, 400.115741, 401.079174, 408.010441, 409.013485, 414.105319, 417.050386, 418.471632, 419.031793, 419.044758, 419.077173, 419.119318, 420.049753, 420.122955, 421.042043, 421.050205, 421.488005, 422.046045, 426.021747, 427.023617, 427.040289, 427.053627, 427.078639, 429.036309, 429.063173, 429.074928, 430.077482, 431.075099, 431.310237, 437.90202, 438.085594, 442.12724, 444.141658, 445.119434, 446.064842, 446.121804, 449.979529, 467.984595, 485.136266, 487.065939, 487.106559, 487.977049, 497.060833, 499.935337, 503.150277, 505.948809, 505.987513, 506.073538, 509.665199, 519.189831, 520.031237, 533.178426, 538.878228, 539.195063, 540.052389, 547.13993, 547.15202, 548.125367, 548.147188, 548.159312, 550.148126, 555.021991, 555.093639, 555.160359, 556.142774, 556.155163, 558.152811, 558.162777, 565.049785, 565.194459, 566.198549, 573.292335, 602.006951, 606.180998, 616.134242, 616.304754, 617.138103, 619.969002, 619.992334, 620.018584, 620.039003, 620.044837, 620.065256, 621.023186, 622.024369, 624.142998, 634.045784, 638.030973, 642.001603, 649.826348, 652.557731, 674.092495, 674.168553, 674.337249, 683.264945, 684.122825, 685.124601, 686.14216, 692.130238, 711.102368, 712.10656, 713.220828, 742.068353, 742.091268, 742.102727, 742.125644, 742.152381, 743.069983, 752.328661, 753.112899, 765.049124, 766.859393, 790.019579, 790.065728, 792.058211, 792.075057, 793.0615, 798.85691, 803.195799, 808.116724, 809.076768, 810.064658, 813.148719, 820.026126, 832.073764, 833.076827, 855.209487, 862.030518, 871.178407, 872.189761, 877.066894, 897.13751, 897.15274, 906.985602, 931.214797, 956.148654, 959.07676, 959.245128, 962.069076, 978.126478, 991.054929, 1001.211947, 1006.976678, 1007.115546, 1039.169926, 1042.138212, 1043.149563, 1048.286179, 1048.33748, 1064.12246, 1065.126583, 1106.966746, 1143.201738, 1166.271214, 1166.986407, 1170.073029, 1204.115204, 1205.157903, 1205.95664, 1206.962121, 1256.727412, 1257.872921, 1265.978062, 1266.097214, 1266.982865, 1274.445407, 1317.378983, 1334.961032, 1366.97704, 1434.963914, 1443.070168, 1466.966411, 1489.297951,
Processing time: 0:00:01.713273

Results for the quried mass "149.427566"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C9O1N1	0.238	11	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O12
C9O1N1	0.238	11	1	C1,C2,C3,C4,C5,C6,C7,C8,C9,N10,O11
C9O2	0.261	9	0	C1,C2,C3,C4,C5,C6,C7,C8,C9,O11,O12
C8O2N1	0.281	7	0	C2,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12
C8O2N1	0.281	7	0	C1,C3,C4,C5,C6,C7,C8,C9,N10,O11,O12
C8O2N1	0.281	7	0	C1,C2,C4,C5,C6,C7,C8,C9,N10,O11,O12
C8O2N1	0.281	7	0	C1,C2,C3,C5,C6,C7,C8,C9,N10,O11,O12
C8O2N1	0.281	7	0	C1,C2,C3,C4,C6,C7,C8,C9,N10,O11,O12