ACCESSION: MSBNK-NAIST-KNA00479
RECORD_TITLE: Taurine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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$CHROMATOGRAPHY: RETENTION_TIME 4.772357 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 249.021576
PK$SPLASH: splash10-006t-0890202100-98ce29ff2c3ba64a1dbc
PK$NUM_PEAK: 319
PK$PEAK: m/z int. rel.int.
106.980904 2343.113037 1
112.985648 22861.248047 7
118.050897 7874.209961 2
121.991688 2093.358643 1
123.887083 1795.875244 1
123.892294 2495.564453 1
123.935293 7485.984863 2
123.938161 2343.157959 1
123.976229 1761.760742 1
123.981967 2038.115479 1
123.983271 17479.927734 5
123.985097 3591.673584 1
123.986140 2400.619385 1
123.987705 1988.427734 1
123.991096 2479.156250 1
123.991879 2720.213867 1
123.992661 2544.657959 1
123.994226 6158.899902 2
123.996052 6400.235352 2
123.997617 7943.862305 2
123.998400 5626.780273 2
124.000226 19525.460938 6
124.002835 42298.023438 13
124.003618 33894.777344 10
124.005183 123791.085938 37
124.007270 3191426.250000 946
124.009096 113269.000000 34
124.011445 41762.750000 12
124.012749 9756.406250 3
124.014054 17257.054688 5
124.015880 8330.810547 2
124.016663 7490.926758 2
124.019011 6283.147461 2
124.020577 6154.098633 2
124.021621 3808.233154 1
124.023187 2960.816895 1
124.025796 1806.816650 1
124.028928 2270.514160 1
124.031276 18073.720703 5
124.032842 1884.224854 1
124.038323 1707.568359 1
124.076176 1804.058838 1
124.079310 7724.286133 2
124.122668 2350.309814 1
124.127632 1690.438477 1
125.004135 5154.173828 2
125.006511 10765.622070 3
125.010472 40728.367188 12
126.000775 3800.003174 1
126.002913 90650.890625 27
126.004783 3252.763916 1
126.011197 11862.766602 4
128.035075 2078.307617 1
130.050646 14064.462891 4
132.027877 2224.014648 1
132.030169 60274.941406 18
132.031889 2301.304443 1
132.032749 2183.882080 1
166.027493 2355.096680 1
184.513497 1844.010742 1
195.936488 2383.777832 1
212.939302 2659.651123 1
221.974246 30092.673828 9
223.932172 2180.098145 1
223.970163 2188.816162 1
248.694307 1847.303711 1
248.816612 5948.263672 2
248.953107 13514.050781 4
248.958302 2663.357178 1
248.961271 1876.445801 1
248.970177 1747.518799 1
248.977599 1850.964600 1
248.979826 1820.716309 1
248.985022 4555.748535 1
248.986507 3658.099609 1
248.989476 5050.458008 1
248.991703 1961.072754 1
248.993929 6433.031738 2
248.996156 4128.107910 1
249.001353 14499.974609 4
249.006549 5939.542969 2
249.009519 31569.984375 9
249.015458 92810.867188 28
249.017685 54521.035156 16
249.021397 3371169.500000 999
249.026594 85388.968750 25
249.031049 15035.746094 4
249.033277 32228.441406 10
249.037732 9025.380859 3
249.040702 14091.115234 4
249.046642 6150.142578 2
249.048127 5344.762207 2
249.050355 5061.596680 1
249.054810 5287.295410 2
249.057038 3333.458496 1
249.059266 5199.195801 2
249.062979 2753.076416 1
249.083773 2446.315918 1
249.086001 1758.462402 1
249.089715 12816.660156 4
249.107542 3291.127930 1
249.227178 5561.365723 2
250.020740 34184.394531 10
250.024474 117045.140625 35
250.031197 2161.848877 1
251.004320 1731.914307 1
251.011082 6571.106445 2
251.017093 252578.703125 75
251.024607 22561.884766 7
251.029116 2903.339600 1
252.020170 7564.664063 2
253.012543 3179.939209 1
253.020907 2300.661377 1
255.064973 20464.783203 6
257.044347 16909.777344 5
261.066471 3265.188477 1
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304.992441 6066.382813 2
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310.963665 2453.414063 1
316.992525 2618.525879 1
318.971179 1904.082764 1
331.072019 3457.359863 1
346.988373 2144.311279 1
374.025184 4518.729004 1
374.036117 222651.281250 66
374.045684 4409.418457 1
374.048418 4263.256348 1
375.039922 9548.248047 3
376.031241 24715.564453 7
376.039507 3458.797119 1
389.001449 1943.533447 1
392.037032 8035.887695 2
396.006032 2946.214600 1
396.017943 13885.466797 4
398.014673 2012.060303 1
398.080690 3341.269287 1
406.016936 2709.365234 1
411.983289 14623.939453 4
415.035071 2503.247314 1
417.999768 4248.262207 1
420.991448 11769.266602 3
425.960285 1922.137451 1
426.948604 8146.346680 2
426.958605 2120.686279 1
427.035287 5318.355957 2
427.942039 1984.297852 1
427.955419 68142.375000 20
428.959086 2914.852783 1
429.951129 6412.434082 2
433.967570 2784.235107 1
433.998316 3869.522705 1
434.971904 4958.708984 1
435.962531 28487.437500 8
436.961722 2634.267822 1
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500.053624 70818.500000 21
500.064187 2258.936035 1
501.031095 2851.302246 1
501.045928 182594.578125 54
501.067118 2362.376953 1
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503.041548 9122.876953 3
505.094149 3207.951904 1
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517.053022 4009.697998 1
521.031942 33569.832031 10
522.037792 2188.931885 1
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529.050639 3566.062500 1
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898.072369 2756.810547 1
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999.060692 1737.196045 1
999.108423 99179.750000 29
1000.111550 20580.400391 6
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1002.104361 7438.798828 2
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1021.093291 5845.939453 2
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1105.965432 6436.199707 2
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1431.519472 1869.144775 1
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//
