Taurine; LC-ESI-ITFT; MS; NEG

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

Database: Graduate School of Information Science, NAIST
Entry ID: KNA00668
Synonyms: Taurine, 2-Aminoethanesulfonic acid, Aminoethylsulfonic acid
Total mass: 125.1466
Formula: H7 C2 S1 O3 N1

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: 128.034802,139.006887,146.040746,192.928851,221.974246,248.679488,251.005072,264.020885,270.99687,273.055801,279.981565,286.976628,293.098106,297.972154,306.874875,310.948125,317.056512,324.97973,332.986625,346.009853,374.015617,376.039507,378.896485,391.005166,396.006032,411.983289,417.999768,420.031862,425.960285,429.951129,435.962531,442.07104,448.985705,472.004052,489.940104,498.857904,501.012026,503.041548,507.950029,521.031942,523.08498,535.94546,545.047166,551.961537,560.978695,574.000982,585.927465,597.017824,614.954158,624.019286,626.038612,628.05586,636.99395,646.046642,677.984589,685.996171,722.031905,739.968468,749.021866,751.074871,762.007804,771.061229,785.059107,802.998006,811.591386,817.119085,864.983628,874.061506,876.091139,887.024544,896.0774,928.012549,936.601467,999.060692,1001.10422,1005.969235,1021.087126,1053.034602,1062.615663,1105.965432,1124.120941,1127.117598,1146.106445,1165.985321,1205.95664,1249.136085,1265.986573,1365.974981,1374.14753,1465.969084,1499.162852,
Replicated queried mass peaks: 123.935033, 123.9379, 123.951196, 123.971535, 123.976229, 123.983271, 123.98614, 123.987183, 123.987966, 123.989792, 123.991879, 123.994487, 123.99527, 123.997096, 123.998661, 123.999965, 124.001009, 124.003096, 124.005183, 124.007009, 124.009096, 124.011184, 124.01301, 124.013532, 124.014315, 124.01588, 124.016924, 124.019011, 124.020577, 124.021099, 124.022404, 124.024491, 124.025796, 124.02684, 124.027884, 124.031015, 124.033103, 124.037801, 124.050852, 124.076176, 124.07931, 124.120839, 124.127371, 125.003871, 125.006511, 125.008095, 125.010472, 126.002913, 126.004783, 126.011197, 146.04308, 146.045748, 146.048082, 147.048912, 248.816612, 248.885588, 248.953107, 248.962013, 248.967208, 248.971662, 248.978342, 248.982053, 248.985022, 248.987991, 248.992445, 248.996899, 249.001353, 249.004322, 249.010261, 249.015458, 249.021397, 249.025109, 249.027337, 249.032534, 249.037732, 249.039959, 249.045899, 249.049612, 249.05184, 249.05481, 249.057038, 249.059266, 249.064464, 249.070405, 249.072633, 249.074861, 249.077089, 249.089715, 249.227178, 250.02074, 250.024474, 251.011082, 251.017093, 251.022353, 251.024607, 251.029867, 252.016391, 252.02017, 253.012543, 271.003613, 271.010356, 271.05335, 271.060095, 271.06684, 272.002648, 272.006886, 272.062833, 272.979947, 272.998695, 295.017762, 346.988373, 374.019717, 374.025184, 374.036117, 374.047051, 375.03855, 376.031241, 396.017943, 398.014673, 426.021747, 427.955419, 436.961722, 437.959158, 490.943544, 499.001079, 499.017928, 499.034777, 499.051627, 499.066371, 499.081116, 499.129569, 499.245463, 500.045174, 500.053624, 500.064187, 501.028977, 501.045928, 501.062879, 502.049689, 521.088121, 522.037792, 522.09188, 523.028478, 537.00658, 552.969861, 615.958023, 624.031066, 624.042847, 624.06641, 624.087028, 624.107648, 625.069059, 626.062287, 626.083005, 627.063819, 648.042992, 749.048978, 749.079964, 749.099331, 749.110952, 749.134195, 750.084185, 751.094316, 751.105983, 752.079211, 753.069949, 753.085566, 771.117864, 772.065405, 772.122151, 773.059361, 812.583888, 874.095683, 874.134744, 875.097449, 877.091431, 878.088521, 898.072369, 999.108423, 1000.11155, 1002.110355, 1003.106003, 1125.125627, 1126.117382, 1128.104829, 1128.133464, 1148.110317, 1250.137601, 1251.140322, 1366.986589, 1376.161134,
Processing time: 0:00:00.773039
Queried mass list: ['102.056', '106.981', '112.986', '123.887', '126.001']

Queried mass	Num. matched formulas	Num. matched fragments
102.056155 (link to fragments)	1	3
106.980904 (link to fragments)	2	4
112.985648	No match found!	No match found!
123.887083 (link to fragments)	1	1
126.000775 (link to fragments)	1	1