ACCESSION: MSBNK-NAIST-KNA00013
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Hypotaurine (exact mass = 109.01975) and Cytosine (exact mass = 111.04326) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: Hypotaurine
CH$NAME: 2-Aminoethanesulfinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H7NO2S
CH$EXACT_MASS: 109.01975
CH$SMILES: NCCS(O)=O
CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
CH$LINK: CAS
300-84-5
CH$LINK: CHEBI
16668
CH$LINK: KEGG
C00519
CH$LINK: NIKKAJI
J11.604A
CH$LINK: PUBCHEM 3802
CH$LINK: INCHIKEY
VVIUBCNYACGLLV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8075380
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.799763 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 112.050293
PK$SPLASH: splash10-03di-0940100000-886905799c16b4d25a5f
PK$NUM_PEAK: 703
PK$PEAK: m/z int. rel.int.
104.069056 32503.136719 1
104.070460 1296878.250000 51
104.071863 28499.494141 1
106.048406 18521.191406 1
106.049643 1225432.125000 48
106.051294 26479.416016 1
108.011154 21858.113281 1
109.914106 14780.991211 1
109.966580 16027.409180 1
109.989454 13266.913086 1
110.006887 65316.890625 3
110.017131 14591.657227 1
110.021054 16508.308594 1
110.021708 28665.853516 1
110.023452 92500.453125 4
110.024324 67764.882813 3
110.025632 313853.781250 12
110.026940 12986720.000000 510
110.028030 332118.125000 13
110.029556 35737.804688 1
110.030646 75935.937500 3
110.031736 16981.164063 1
110.032390 30392.812500 1
110.033698 14265.774414 1
110.037186 14953.786133 1
110.046998 64483.945313 3
110.064662 15470.899414 1
110.087131 20454.519531 1
110.139729 16600.509766 1
111.026001 13880.717773 1
111.030200 131320.468750 5
111.707055 24881.802734 1
111.934422 24773.451172 1
111.988350 41005.429688 2
112.011634 27693.326172 1
112.022607 84205.953125 3
112.023502 68024.398438 3
112.029773 129023.843750 5
112.031789 13516.131836 1
112.032461 13347.106445 1
112.034925 15302.071289 1
112.038285 15986.579102 1
112.039405 15168.924805 1
112.040077 24461.998047 1
112.041645 29834.582031 1
112.043661 13918.702148 1
112.044333 36567.937500 1
112.045005 74503.492188 3
112.046797 174083.453125 7
112.047693 139567.406250 5
112.048814 651965.125000 26
112.050382 25458106.000000 999
112.051502 673718.937500 26
112.053966 148413.609375 6
112.055311 27484.187500 1
112.055983 67575.804688 3
112.056879 19958.359375 1
112.057327 13605.840820 1
112.057775 22073.984375 1
112.058672 22219.140625 1
112.059568 20654.222656 1
112.060016 15562.094727 1
112.060912 34988.195313 1
112.062257 17333.169922 1
112.063153 17817.615234 1
112.063601 20773.400391 1
112.064945 14844.881836 1
112.065394 13989.092773 1
112.070996 132688.921875 5
112.088926 34762.417969 1
112.112241 50021.296875 2
112.166298 26935.185547 1
112.395294 16569.431641 1
113.046992 60421.992188 2
113.047901 19775.810547 1
113.051987 20428.626953 1
113.053577 615872.562500 24
113.055393 17000.152344 1
115.111540 14562.872070 1
125.976065 15960.083008 1
125.997433 45397.300781 2
126.014799 12882.897461 1
126.015601 24991.035156 1
126.017739 60230.097656 2
126.018807 45698.765625 2
126.020143 218848.609375 9
126.021747 9402128.000000 369
126.023350 235991.140625 9
126.026290 51734.832031 2
126.046334 45412.265625 2
127.020625 13949.081055 1
127.024952 73720.992188 3
128.017199 211216.843750 8
129.126648 19884.218750 1
131.500555 35629.460938 1
137.132002 33837.257813 1
143.048066 53476.324219 2
148.003496 29882.496094 1
149.022904 52454.152344 2
155.142891 37573.546875 1
158.096003 16208.385742 1
163.132671 23465.050781 1
170.097123 15251.856445 1
171.078942 44263.140625 2
171.148702 550515.000000 22
172.152025 24959.353516 1
173.494795 15052.458008 1
174.127150 203494.500000 8
174.129320 14890.133789 1
175.130548 18749.830078 1
179.063200 56954.800781 2
184.577270 16069.102539 1
185.058496 29144.191406 1
185.139360 17522.378906 1
187.074336 16149.409180 1
187.125577 69735.882813 3
195.122625 16805.216797 1
199.074222 30722.429688 1
199.179842 57144.410156 2
200.149722 31999.367188 1
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201.097074 26674.230469 1
214.120712 14362.541992 1
215.014772 13422.682617 1
215.060039 21372.587891 1
215.065996 73650.531250 3
215.069570 4299199.000000 169
215.072549 82991.359375 3
215.113663 73499.750000 3
215.487800 21803.210938 1
216.066136 12904.342773 1
216.072135 77527.234375 3
217.064812 67908.164063 3
219.046304 477604.875000 19
219.049365 18843.464844 1
220.111991 17300.964844 1
221.042015 12899.770508 1
221.069951 664375.312500 26
223.035552 21262.605469 1
223.063237 354524.375000 14
223.076453 13756.764648 1
223.084005 33524.054688 1
223.089669 109146.585938 4
223.093445 6435331.000000 253
223.097222 117764.585938 5
223.102257 20909.896484 1
223.104146 28083.250000 1
223.151361 16946.634766 1
224.089963 62882.515625 2
224.096299 353571.031250 14
224.099468 27139.667969 1
224.127351 18782.568359 1
225.097638 16566.271484 1
229.085044 87179.781250 3
231.064517 1055757.750000 41
231.069161 20896.357422 1
233.059005 13917.192383 1
233.173966 20339.666016 1
234.979383 16986.062500 1
235.031099 30599.468750 1
235.033821 67534.531250 3
235.037224 98670.210938 4
235.041308 6268883.000000 246
235.050837 20449.402344 1
235.052879 27758.949219 1
235.103938 22778.531250 1
236.040244 30177.511719 1
236.044354 157143.750000 6
237.036602 315689.531250 12
237.054525 16136.504883 1
237.064866 2431763.000000 95
237.068313 33923.507813 1
237.070382 31322.542969 1
238.067725 63799.218750 3
239.060204 52682.574219 2
250.967191 17468.437500 1
251.027279 18468.195313 1
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251.036294 5912303.500000 232
251.040802 106463.281250 4
251.046812 19307.492188 1
251.049066 29429.414063 1
251.105426 14296.124023 1
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252.043019 14095.065430 1
252.179875 23390.207031 1
253.031482 255518.265625 10
253.039845 20152.384766 1
265.965354 14337.188477 1
273.017299 13476.463867 1
274.993717 13600.436523 1
277.995764 15521.944336 1
279.157671 34291.394531 1
282.191636 135106.718750 5
282.221186 28512.523438 1
295.085624 36253.367188 1
304.954627 15313.473633 1
326.067751 32047.496094 1
340.083124 290430.031250 11
340.502862 20355.351563 1
341.087518 14663.737305 1
342.078442 18096.128906 1
344.060028 69424.804688 3
356.078064 78846.429688 3
360.047857 22354.789063 1
360.055600 1811358.625000 71
360.062053 28318.236328 1
360.065924 21117.623047 1
361.057807 44201.656250 2
362.051191 120220.414063 5
362.078518 186480.140625 7
366.247317 14024.643555 1
376.019745 13975.936523 1
376.040405 29628.171875 1
376.050047 1583071.750000 62
377.053429 56177.449219 2
378.045560 144597.140625 6
380.033209 20994.359375 1
388.027128 14046.735352 1
391.272660 17127.890625 1
391.282894 991925.375000 39
392.286254 177379.015625 7
393.077002 20584.570313 1
395.013942 19365.806641 1
398.031039 34131.351563 1
403.009019 56741.277344 2
420.099254 18477.708984 1
420.603887 20402.748047 1
426.356690 21342.099609 1
429.967913 43068.421875 2
449.101250 75998.718750 3
451.081624 96996.242188 4
453.080591 34403.023438 1
465.098582 777267.000000 31
465.106161 39953.871094 2
465.515670 19401.050781 1
466.100535 37940.785156 1
467.092382 61757.390625 2
468.074008 17326.072266 1
468.083572 14664.586914 1
469.074083 382629.125000 15
469.083678 17731.449219 1
470.077366 16584.654297 1
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471.099324 19146.753906 1
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475.379199 27823.933594 1
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479.112931 44590.421875 2
480.329506 68462.593750 3
481.091970 192357.640625 8
481.333231 13058.631836 1
483.079286 46528.335938 2
485.056744 44024.816406 2
485.070869 3180868.250000 125
485.080958 47905.988281 2
485.569678 53386.703125 2
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486.073306 95701.820313 4
487.064641 269807.375000 11
487.078854 17062.164063 1
487.093068 295772.437500 12
488.069195 28913.345703 1
488.095673 21927.244141 1
489.060517 27884.425781 1
489.087075 15760.852539 1
494.344951 27714.203125 1
500.302595 121659.179688 5
501.032623 17696.966797 1
501.064400 1196756.750000 47
501.074993 20679.585938 1
501.303881 20696.455078 1
502.059475 25031.785156 1
502.067974 33149.925781 1
502.325187 194873.156250 8
502.333693 24340.238281 1
503.059648 118006.789063 5
503.328288 38673.730469 2
518.089328 21316.443359 1
523.047253 32007.308594 1
529.026919 14440.458008 1
531.580387 20643.222656 1
536.604547 15285.666992 1
537.589670 77211.437500 3
538.089144 22564.960938 1
538.586952 22183.669922 1
539.577542 71305.039063 3
540.082160 16605.472656 1
545.114616 41789.718750 2
545.586100 36865.179688 1
547.574964 157156.500000 6
548.081150 38208.144531 1
548.573477 56851.714844 2
549.569856 13600.797852 1
554.982689 22336.041016 1
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590.533363 16168.098633 1
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592.108651 32707.410156 1
593.089588 30301.347656 1
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595.086209 15216.745117 1
595.094435 26050.119141 1
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596.113044 19587.708984 1
598.111150 16586.832031 1
600.097104 136044.687500 5
600.597224 34762.066406 1
601.100752 21585.367188 1
601.599340 21105.927734 1
602.084595 125073.671875 5
602.587202 16908.560547 1
603.082045 55682.027344 2
604.081976 17360.250000 1
605.084396 15470.651367 1
606.106223 172022.375000 7
607.113688 14942.418945 1
607.619777 18526.054688 1
608.095341 79967.031250 3
608.106671 19290.126953 1
608.599823 15123.137695 1
609.093574 29607.039063 1
610.065805 19727.865234 1
610.085728 2271040.500000 89
610.099960 33678.503906 1
610.584140 94074.164063 4
611.080309 115896.531250 5
611.088869 139374.531250 5
611.579939 31575.050781 1
612.080183 228787.656250 9
612.091624 32946.121094 1
612.105927 92576.585938 4
613.079646 25139.771484 1
618.079043 26847.400391 1
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626.079550 536736.062500 21
627.083850 44499.597656 2
628.072730 80747.039063 3
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657.098891 25361.142578 1
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660.615871 16551.105469 1
662.605588 151002.359375 6
663.105228 39250.851563 2
663.602204 55842.839844 2
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666.592579 14484.040039 1
670.130450 15246.922852 1
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729.097091 21374.179688 1
731.120474 113190.234375 4
732.125971 15972.739258 1
732.635116 16051.334961 1
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733.122295 21619.542969 1
733.613714 23836.283203 1
734.109384 17371.595703 1
735.072116 20404.871094 1
735.079645 18162.455078 1
735.098467 1647951.250000 65
735.117290 35776.937500 1
735.599411 90134.148438 4
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//
