Taurine; LC-ESI-ITFT; MS; NEG

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: KNA00479

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

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00479
Synonyms: Taurine, 2-Aminoethanesulfonic acid, Aminoethylsulfonic acid
Total mass: 125.1466
Formula: H7 C2 S1 O3 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: 128.035075,132.027877,166.027493,184.513497,195.936488,212.939302,221.974246,248.694307,251.00432,253.020907,255.064973,261.066471,267.023262,269.896945,272.006886,275.04605,279.022808,286.977547,290.020606,296.984378,301.933295,304.992441,310.949161,316.992525,331.072019,346.988373,374.025184,389.001449,392.037032,396.006032,398.08069,406.016936,411.983289,415.035071,417.999768,420.991448,425.960285,428.959086,433.96757,436.961722,442.006073,462.043493,468.087899,472.004052,498.855799,501.031095,505.094149,517.053022,521.031942,523.096281,529.050639,535.095553,543.014197,546.005258,551.961537,558.005852,560.976184,564.048747,597.017824,623.795519,626.038612,628.05586,646.046642,677.984589,685.992777,722.031905,749.01412,751.035983,753.069949,755.123949,771.061229,787.049354,802.998006,811.010722,874.056624,876.091139,896.0774,928.012549,999.060692,1001.10422,1005.975263,1021.093291,1053.028146,1105.965432,1124.120941,1127.117598,1146.099115,1165.985321,1205.95664,1249.136085,1265.986573,1333.975554,1365.965443,1374.14753,1431.519472,1433.958002,1465.958479,
Replicated queried mass peaks: 123.887083, 123.892294, 123.935293, 123.938161, 123.976229, 123.981967, 123.983271, 123.985097, 123.98614, 123.987705, 123.991096, 123.991879, 123.992661, 123.994226, 123.996052, 123.997617, 123.9984, 124.000226, 124.002835, 124.003618, 124.005183, 124.00727, 124.011445, 124.012749, 124.014054, 124.01588, 124.016663, 124.019011, 124.020577, 124.021621, 124.023187, 124.025796, 124.028928, 124.031276, 124.032842, 124.038323, 124.076176, 124.07931, 124.122668, 124.127632, 125.004135, 125.006511, 125.010472, 126.000775, 126.002913, 126.004783, 126.011197, 130.050646, 132.030169, 132.031889, 132.032749, 223.932172, 223.970163, 248.816612, 248.953107, 248.958302, 248.961271, 248.970177, 248.977599, 248.979826, 248.985022, 248.986507, 248.989476, 248.991703, 248.993929, 248.996156, 249.001353, 249.006549, 249.009519, 249.015458, 249.017685, 249.021397, 249.026594, 249.031049, 249.033277, 249.037732, 249.040702, 249.046642, 249.048127, 249.050355, 249.05481, 249.057038, 249.059266, 249.062979, 249.083773, 249.086001, 249.089715, 249.107542, 249.227178, 250.02074, 250.024474, 250.031197, 251.011082, 251.017093, 251.024607, 251.029116, 252.02017, 253.012543, 257.044347, 270.99687, 271.003613, 271.009513, 272.999547, 287.029908, 297.971182, 302.940903, 310.963665, 318.971179, 374.036117, 374.045684, 374.048418, 375.039922, 376.031241, 376.039507, 396.017943, 398.014673, 426.948604, 426.958605, 427.035287, 427.942039, 427.955419, 429.951129, 433.998316, 434.971904, 435.962531, 437.96089, 472.013739, 498.994762, 499.015822, 499.02214, 499.034777, 499.051627, 499.064265, 499.070584, 499.076903, 499.085329, 499.095862, 499.106395, 499.112715, 499.245463, 500.045174, 500.053624, 500.064187, 501.045928, 501.067118, 502.049689, 503.041548, 507.073037, 522.037792, 523.028478, 552.049747, 552.969861, 553.958781, 559.985947, 599.015423, 623.986891, 624.01634, 624.025176, 624.042847, 624.06641, 624.084082, 624.092919, 624.101756, 624.113539, 624.128268, 624.140052, 624.337476, 625.069059, 626.062287, 627.063819, 628.067755, 647.049881, 648.042992, 679.983488, 749.029612, 749.048978, 749.079964, 749.107078, 749.114826, 749.141942, 750.084185, 751.074871, 751.094316, 752.079211, 757.103705, 772.065405, 773.0553, 804.00493, 804.992173, 811.587018, 812.583888, 874.095683, 874.124978, 874.139627, 875.097449, 875.59653, 877.091431, 878.083605, 897.081667, 898.072369, 999.108423, 1000.11155, 1002.104361, 1003.093998, 1003.118007, 1022.092675, 1125.125627, 1126.124522, 1128.111988, 1166.986407, 1250.137601, 1251.131961, 1266.982865, 1334.970248, 1366.97704, 1375.158596, 1376.151489,
Processing time: 0:00:00.394361

Results for the quried mass "121.991688"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C2S1O3N1	0.131	4	0	C1,C2,N3,O4,O5,O6,S7