ACCESSION: MSBNK-NAIST-KNA00668
RECORD_TITLE: Taurine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: Taurine
CH$NAME: 2-Aminoethanesulfonic acid
CH$NAME: Aminoethylsulfonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H7NO3S
CH$EXACT_MASS: 125.01466
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS
107-35-7
CH$LINK: CHEBI
15891
CH$LINK: KEGG
C00245
CH$LINK: NIKKAJI
J5.056C
CH$LINK: PUBCHEM 3544
CH$LINK: INCHIKEY
XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021304
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.785488 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 249.021469
PK$SPLASH: splash10-006t-0790202100-45d57f0101d4cefbc981
PK$NUM_PEAK: 287
PK$PEAK: m/z int. rel.int.
102.056155 12738.285156 3
106.980904 3621.883301 1
112.985648 2123.776855 1
123.887083 2211.350586 1
123.935033 8998.906250 2
123.937900 2548.287598 1
123.951196 1983.789917 1
123.971535 2288.804688 1
123.976229 2158.958984 1
123.983271 21143.457031 6
123.986140 2685.297852 1
123.987183 2066.173828 1
123.987966 2086.552246 1
123.989792 5212.308105 1
123.991879 2897.653320 1
123.994487 5216.565430 1
123.995270 5077.432617 1
123.997096 12120.173828 3
123.998661 6311.681641 2
123.999965 4882.176270 1
124.001009 14679.742188 4
124.003096 51167.867188 13
124.005183 148508.109375 39
124.007009 3304578.500000 863
124.009096 165332.828125 43
124.011184 42227.921875 11
124.013010 9409.532227 2
124.013532 8280.022461 2
124.014315 7805.148926 2
124.015880 5978.491211 2
124.016924 12741.040039 3
124.019011 5436.286133 1
124.020577 2087.136719 1
124.021099 2278.006836 1
124.022404 2449.437012 1
124.024491 4228.809570 1
124.025796 2728.732422 1
124.026840 3061.149902 1
124.027884 2784.280273 1
124.031015 20842.396484 5
124.033103 3659.550293 1
124.037801 2197.378418 1
124.050852 2039.622925 1
124.076176 2264.109375 1
124.079310 9038.360352 2
124.120839 1929.845581 1
124.127371 2157.447266 1
125.003871 3852.425293 1
125.006511 9367.656250 2
125.008095 3135.686523 1
125.010472 45089.796875 12
126.000775 5657.268066 1
126.002913 105707.359375 28
126.004783 4916.548828 1
126.011197 9954.669922 3
128.034802 2298.497559 1
139.006887 3528.924316 1
146.040746 1968.293823 1
146.043080 5865.413574 2
146.045748 153153.484375 40
146.048082 6770.296387 2
147.048912 4853.910156 1
192.928851 2018.020142 1
221.974246 27198.556641 7
248.679488 2508.581055 1
248.816612 6790.593750 2
248.885588 1944.408813 1
248.953107 16958.312500 4
248.962013 2656.972168 1
248.967208 2140.812012 1
248.971662 4137.639648 1
248.978342 2968.925781 1
248.982053 2003.950806 1
248.985022 4437.500977 1
248.987991 3955.662598 1
248.992445 9375.154297 2
248.996899 4601.440918 1
249.001353 4647.529297 1
249.004322 13001.989258 3
249.010261 41410.070313 11
249.015458 117645.867188 31
249.021397 3825860.500000 999
249.025109 55186.488281 14
249.027337 129597.460938 34
249.032534 33836.808594 9
249.037732 7621.465332 2
249.039959 7407.264160 2
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249.051840 7934.450684 2
249.054810 4322.712402 1
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249.077089 2211.510254 1
249.089715 16798.337891 4
249.227178 6770.569336 2
250.020740 44296.378906 12
250.024474 131106.765625 34
251.005072 3018.186035 1
251.011082 8738.900391 2
251.017093 291193.343750 76
251.022353 6222.759766 2
251.024607 26797.605469 7
251.029867 3065.086914 1
252.016391 2078.558594 1
252.020170 8263.129883 2
253.012543 5305.958008 1
264.020885 4360.394531 1
270.996870 4797.209473 1
271.003613 151218.562500 39
271.010356 4405.473145 1
271.053350 2713.939453 1
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271.066840 2436.718750 1
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306.874875 2074.534668 1
310.948125 2778.180176 1
317.056512 11325.712891 3
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332.986625 9831.095703 3
346.009853 2030.745972 1
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374.015617 3550.976563 1
374.019717 2201.973633 1
374.025184 6746.734863 2
374.036117 254498.031250 66
374.047051 6500.099121 2
375.038550 9899.227539 3
376.031241 25682.626953 7
376.039507 4730.762695 1
378.896485 7755.043457 2
391.005166 2299.722656 1
396.006032 2937.190430 1
396.017943 19570.160156 5
398.014673 2762.206055 1
411.983289 7978.360840 2
417.999768 2636.094727 1
420.031862 11598.353516 3
425.960285 2975.107910 1
426.021747 5168.365723 1
427.955419 59957.839844 16
429.951129 6334.712891 2
435.962531 20567.103516 5
436.961722 1984.124146 1
437.959158 4083.949219 1
442.071040 2746.857910 1
448.985705 9214.841797 2
472.004052 11694.504883 3
489.940104 41898.421875 11
490.943544 2967.323242 1
498.857904 3490.441406 1
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499.034777 27339.992188 7
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499.066371 27836.927734 7
499.081116 7298.064453 2
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551.961537 5084.247070 1
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560.978695 2915.355469 1
574.000982 4877.674316 1
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614.954158 30209.962891 8
615.958023 2597.814941 1
624.019286 5717.007324 1
624.031066 2084.516113 1
624.042847 15752.285156 4
624.066410 842964.250000 220
624.087028 16032.432617 4
624.107648 4980.914551 1
625.069059 63750.078125 17
626.038612 3008.170410 1
626.062287 153265.500000 40
626.083005 3465.182129 1
627.063819 11441.186523 3
628.055860 11489.356445 3
636.993950 5121.667969 1
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749.099331 4405.314941 1
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750.084185 55096.968750 14
751.074871 94438.296875 25
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1374.147530 3256.703613 1
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//
