ACCESSION: MSBNK-NAIST-KNA00534
RECORD_TITLE: L-Cysteine Sulfinic acid; 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$NAME: 3-Sulfino-L-alanine
CH$NAME: L-Cysteinesulfinic acid
CH$NAME: 3-Sulphino-L-alanine
CH$NAME: 3-Sulfinoalanine
CH$NAME: L-Cysteine Sulfinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO4S
CH$EXACT_MASS: 153.00958
CH$SMILES: N[C@H](C(O)=O)CS(O)=O
CH$IUPAC: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
CH$LINK: CAS
1115-65-7
CH$LINK: CHEBI
16345
CH$LINK: KEGG
C00606
CH$LINK: NIKKAJI
J36.785K
CH$LINK: PUBCHEM 3881
CH$LINK: INCHIKEY
ADVPTQAUNPRNPO-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID20862546
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.779342 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 418.894012
PK$SPLASH: splash10-0gi0-0815960100-e2e89ac58a58c103a149
PK$NUM_PEAK: 658
PK$PEAK: m/z int. rel.int.
100.437698 936.890259 1
101.287801 706.623169 1
102.481728 865.569214 1
102.879404 798.034058 1
104.511241 723.505981 1
105.120068 854.437744 1
105.739777 791.371704 1
109.984533 730.154785 1
111.355520 730.358032 1
112.556443 824.990723 1
112.924863 640.141785 1
112.985648 3949.627930 5
113.491286 733.958130 1
114.951622 5691.635254 7
115.953082 760.202515 1
117.816913 988.457764 1
123.942853 764.567871 1
123.951717 965.677368 1
124.306278 767.220703 1
127.641565 689.740540 1
131.391605 891.555908 1
132.917416 4065.374023 5
134.468487 785.633423 1
137.107736 844.024902 1
137.776252 877.782593 1
139.006887 1644.174805 2
139.398478 919.685181 1
139.983028 1054.671387 1
141.101126 739.885864 1
143.034687 853.457153 1
143.101611 681.680359 1
144.278310 790.685547 1
144.908026 2638.649414 3
145.915454 1905.947144 2
146.987953 1102.834351 1
148.627396 740.412720 1
148.952461 1817.710815 2
148.996777 1021.031128 1
149.186976 775.661621 1
149.980917 1229.439941 1
150.970634 2000.318481 2
151.095476 868.378784 1
151.488191 763.059204 1
151.904367 2175.141113 3
151.946823 2870.154297 3
151.969472 4346.202637 5
151.988233 1456.800659 2
151.990003 1453.147217 2
151.993190 3616.217285 4
151.996022 10536.919922 12
151.997084 2755.754395 3
151.999208 23284.898438 27
152.002041 819097.875000 959
152.003811 22681.888672 27
152.004873 25536.341797 30
152.006644 4043.616699 5
152.008060 8890.427734 10
152.011247 2887.588867 3
152.012663 1042.767090 1
152.014434 1750.829712 2
152.015496 1032.804932 1
152.016558 952.451538 1
152.020099 838.338379 1
152.023286 1094.227661 1
152.034619 4158.240234 5
152.047016 958.293091 1
152.099808 1758.130493 2
152.471546 823.921265 1
152.947875 788.497925 1
152.998992 1656.183960 2
153.001495 3133.832031 4
153.005428 22291.011719 26
153.006858 1661.464600 2
153.994952 1032.898438 1
153.997840 28691.785156 34
154.000368 888.856934 1
154.006145 5194.711426 6
156.279849 919.638916 1
157.497229 797.772461 1
159.893658 786.861572 1
159.970083 945.942017 1
160.841743 3229.337891 4
160.846368 767.436401 1
161.910717 985.301392 1
161.984308 865.488770 1
162.838737 4654.483398 5
162.874076 961.365723 1
162.906284 896.593140 1
164.662174 788.343262 1
164.774008 856.972900 1
165.962036 3032.565430 4
167.011163 3045.359863 4
167.978097 1008.449951 1
167.993317 1404.612305 2
167.994551 1079.701904 1
167.997019 80537.531250 94
167.999076 2306.636230 3
168.000310 2238.264648 3
168.961750 2394.420898 3
169.786753 786.020996 1
169.813925 768.991699 1
169.992587 2172.507324 3
173.983879 2242.888184 3
174.918078 3170.738281 4
175.655998 775.424561 1
175.820614 842.175781 1
176.898060 762.587646 1
177.936103 6181.383301 7
178.794809 806.061523 1
178.919991 1526.777832 2
179.933036 2313.186035 3
180.948271 1730.306763 2
181.290899 853.771240 1
183.912644 2150.721191 3
183.973917 2850.386230 3
183.991833 3774.269531 4
184.290668 772.758911 1
184.460947 902.383057 1
184.463314 1682.296631 2
184.876279 9847.647461 12
185.429854 794.739258 1
186.873216 2688.157715 3
189.652959 831.873901 1
190.635265 813.079346 1
192.928345 1209.882202 1
192.982529 864.679321 1
192.986581 1923.402466 2
193.970434 2514.361816 3
195.966027 1441.914063 2
196.092032 873.283447 1
197.021363 3940.683105 5
199.516150 856.888794 1
202.886527 1894.620239 2
203.991179 921.203857 1
206.928916 2602.610352 3
207.959099 938.078247 1
208.943346 1444.110840 2
212.851269 893.904541 1
213.929006 5590.912598 7
213.980446 8509.679688 10
215.972395 818.624756 1
219.845297 1934.130005 2
219.972218 899.645386 1
220.952456 824.277222 1
221.326478 804.558838 1
223.930906 1262.645508 1
226.953839 4817.462891 6
227.255158 793.312256 1
228.590466 752.213623 1
229.047572 1878.932007 2
229.944166 1562.264404 2
230.417895 834.664795 1
230.491924 784.396729 1
230.904359 781.476929 1
230.943475 1447.184692 2
231.007143 955.625366 1
231.939302 17852.951172 21
232.939569 2112.455078 2
233.937532 995.931641 1
236.553104 880.027832 1
239.902093 768.224976 1
241.897680 14891.105469 17
241.937490 1710.397583 2
242.943094 1661.533203 2
243.894522 1918.992310 2
247.145541 856.393555 1
247.371786 857.953125 1
247.980809 1009.855225 1
248.933813 814.865723 1
249.969211 3024.529785 4
250.918692 2012.282349 2
250.941221 1503.682495 2
252.574390 788.788574 1
252.894730 821.688477 1
252.953246 898.561890 1
253.887692 739.339478 1
254.788903 719.722534 1
254.918807 924.759766 1
256.909702 803.558472 1
256.971174 5326.716309 6
261.969355 1454.539429 2
262.888205 857.785400 1
262.992119 3473.983398 4
264.428233 880.838623 1
265.007603 1230.961304 1
265.991668 1966.041870 2
268.891982 853.638794 1
268.939472 858.875000 1
270.890703 5339.364746 6
271.950955 4799.414063 6
273.912840 3458.078125 4
273.936824 1097.455200 1
273.996795 978.710083 1
274.921130 945.844360 1
276.866555 1292.965210 2
276.890927 777.907349 1
277.941983 3656.721680 4
278.882851 7533.499023 9
278.898690 1849.438843 2
279.906346 4490.716309 5
280.963956 3278.807129 4
281.902338 827.421265 1
281.986414 2657.989746 3
282.937120 1113.372314 1
285.643063 749.129883 1
285.949772 3675.873047 4
286.932546 2071.342773 2
287.944395 824.846558 1
289.931046 1001.145142 1
290.553226 871.967651 1
293.960816 3818.435547 4
295.837048 812.567749 1
296.148770 816.475464 1
296.959239 1416.558838 2
298.762804 859.149658 1
300.904078 1562.832275 2
302.681067 875.699341 1
302.883133 12070.573242 14
304.898875 6856.851074 8
304.931065 1427.085327 2
304.977347 1072.049805 1
305.004517 1857.732300 2
305.011562 84351.273438 99
305.019613 1838.680298 2
305.054842 774.732910 1
305.406459 873.411865 1
306.014403 4332.827637 5
307.006952 5922.447754 7
307.015083 1469.936157 2
308.883480 1084.357666 1
309.916831 2137.019043 3
310.932586 1823.650513 2
311.167860 1472.301880 2
314.927666 2651.196289 3
316.411131 995.037720 1
321.006445 1554.810059 2
322.909911 2382.764160 3
323.866898 876.303345 1
325.183485 2894.124512 3
326.981247 3140.634277 4
326.993535 110904.109375 130
327.002473 1999.481567 2
327.996803 5349.875000 6
328.878454 1114.247681 1
328.898738 7734.111816 9
328.961854 2037.082397 2
328.969745 92863.078125 109
328.978764 1698.220459 2
328.988910 9471.419922 11
328.996802 1517.110474 2
329.973068 4669.283691 5
330.877488 9858.503906 12
330.913878 4253.032227 5
330.965063 6380.687012 7
332.893656 1004.130615 1
333.439398 815.492065 1
335.482547 916.221436 1
336.325809 751.514038 1
337.993723 837.905884 1
338.927804 1620.821899 2
342.958562 9531.036133 11
342.966962 2587.756836 3
342.988563 6048.005859 7
343.942234 1995.661255 2
344.893838 2928.020020 3
344.964036 2937.089355 3
346.314054 902.217896 1
346.900466 1648.020752 2
346.910232 1545.755249 2
346.932206 1139.659912 1
348.877869 1836.846313 2
348.880331 1757.985718 2
348.888949 105778.648438 124
348.898799 2097.548828 2
348.928351 14512.873047 17
348.975150 6734.517578 8
349.892082 2861.692383 3
349.931654 1071.383545 1
350.030613 4030.403320 5
350.892096 1332.745972 2
350.924386 2178.694824 3
353.928061 5044.367188 6
355.927881 3468.606934 4
356.854538 925.000122 1
356.892750 2360.139160 3
356.938612 2638.093750 3
357.911435 927.845093 1
357.922948 44575.812500 52
357.929345 694.320618 1
358.930633 29844.457031 35
359.919356 1847.666870 2
360.926421 3466.473633 4
361.952028 18449.185547 22
362.903633 951.195435 1
362.925838 1608.386719 2
362.955884 1572.612061 2
364.939281 2322.797363 3
365.942372 1874.505493 2
366.938981 28004.025391 33
367.940999 1589.745605 2
368.935078 2783.738281 3
370.956957 1263.233398 1
372.013446 1422.038696 2
372.647332 855.312134 1
372.854000 794.357300 1
372.867603 895.016357 1
372.888008 10404.252930 12
373.346889 1454.162354 2
373.853047 762.114136 1
373.918609 2529.450195 3
374.886283 2472.035156 3
374.904111 9659.640625 11
374.924684 1366.639893 2
375.167569 765.854858 1
380.860453 1032.954468 1
380.912416 8638.369141 10
380.941913 991.497070 1
381.938406 1102.069214 1
382.058305 806.275024 1
382.934567 921.389526 1
385.910736 2057.583984 2
386.923926 1034.029175 1
387.925233 1252.506836 1
388.920287 9637.601563 11
390.898553 20365.787109 24
390.916076 1172.701050 1
391.902146 1813.826050 2
395.846772 901.482056 1
399.390919 687.666504 1
399.395443 739.867798 1
400.883479 949.824463 1
401.682327 865.766724 1
402.790374 847.794800 1
403.921416 4096.433594 5
409.905749 788.069824 1
416.878265 1129.538574 1
418.447373 1102.293945 1
418.745096 2421.705078 3
418.839010 1034.224854 1
418.853585 2476.182129 3
418.866542 7053.412598 8
418.871401 3300.039551 4
418.879499 14465.066406 17
418.894077 853149.875000 999
418.902176 14961.301758 18
418.907036 17677.728516 21
418.915135 3346.602539 4
418.919995 5102.214355 6
418.937815 1806.883667 2
419.043137 2088.172363 2
419.341497 1110.558594 1
419.395041 2202.589355 3
419.885525 1737.703003 2
419.896904 51415.546875 60
420.857658 1065.834717 1
420.898441 17587.044922 21
426.865280 1173.705200 1
435.395554 857.031616 1
436.894428 694.358887 1
436.904780 71070.367188 83
436.913407 1479.528320 2
436.918583 1244.430664 1
437.907214 3288.800781 4
438.900942 1185.583496 1
438.909628 1330.834717 2
438.958275 1314.593506 2
439.765608 913.442627 1
443.724606 858.860229 1
444.915465 5081.900879 6
448.856318 953.915161 1
448.904832 948.566040 1
449.927236 1064.630981 1
454.870176 3255.954102 4
456.835871 1026.578369 1
458.020669 6270.465332 7
458.886757 3570.993164 4
460.942138 970.608521 1
464.888060 2303.174316 3
464.899423 179099.828125 210
464.908892 2962.237793 3
464.914574 3623.749023 4
464.929725 1104.220093 1
465.902881 10156.024414 12
466.903874 3390.668945 4
479.790602 942.421021 1
480.003126 6349.604492 7
480.611684 902.906738 1
481.978183 1541.630127 2
483.336463 814.247559 1
486.881182 3964.168945 5
493.197581 1018.265869 1
494.948758 806.158447 1
495.398425 10485.850586 12
495.900861 1767.092163 2
495.967632 2875.320313 3
499.274969 1535.974609 2
500.878574 1108.794189 1
501.937067 1432.188843 2
501.983811 5658.583496 7
503.961530 3291.758789 4
508.924726 4336.951172 5
510.904371 36675.667969 43
510.930554 1186.728516 1
511.909469 3186.572754 4
511.940106 3790.961914 4
512.351776 1020.997803 1
512.908758 1585.247681 2
514.883021 21605.216797 25
514.960285 1662.311157 2
515.886605 1480.158325 2
516.859825 2492.540039 3
519.948348 980.922852 1
519.955068 944.227417 1
523.967598 1179.332031 1
524.221481 4136.384766 5
525.022874 1170.697021 1
526.218150 1589.952393 2
527.200182 19152.632813 22
528.203312 3410.804688 4
529.197809 15421.281250 18
530.199729 2554.845215 3
531.192933 2715.746094 3
532.913361 2916.232422 3
533.921195 3050.622070 4
535.898580 1279.945190 1
538.920772 18661.826172 22
540.902254 835.557373 1
540.914137 2085.984375 2
540.935529 1030.677368 1
541.930463 3868.452148 5
543.904616 1396.989746 2
544.835667 1378.845825 2
545.237140 1071.494141 1
554.930598 1163.010010 1
555.264169 958.923706 1
555.902497 1639.014038 2
556.934061 1112.384155 1
557.896293 1399.665039 2
560.173765 2344.266602 3
560.888336 2967.402832 3
560.903394 1750.083374 2
561.888518 799.115234 1
562.167940 43591.492188 51
563.174073 7360.383301 9
563.864037 1064.008545 1
563.912103 2164.162598 3
564.147465 1062.414795 1
564.165187 47580.167969 56
565.169073 9342.224609 11
565.860165 1402.956299 2
566.162916 15604.414063 18
567.167038 2675.035645 3
568.158481 2114.716797 2
568.929408 949.563110 1
571.816966 1194.298706 1
571.858302 3124.925781 4
571.881555 7174.603027 8
571.886723 7847.153320 9
571.904810 476265.031250 558
571.925482 8165.633789 10
571.946156 2274.220703 3
572.140023 1050.440430 1
572.196910 1700.688354 2
572.403842 1143.703613 1
572.906117 42265.351563 49
572.919071 1040.534302 1
573.865900 2926.829102 3
573.899666 16400.470703 19
574.193296 1263.999146 1
574.911428 2054.817383 2
575.873645 1151.136719 1
586.200878 1873.256958 2
587.842688 1166.531982 1
587.899239 3094.147461 4
588.200984 872.300293 1
589.913465 1031.580322 1
590.908179 1587.750122 2
593.885588 27107.193359 32
594.887628 1769.833618 2
595.848238 2011.594360 2
599.847246 845.728027 1
609.860466 961.723022 1
609.877539 1062.123291 1
611.277104 5880.087891 7
612.283425 1118.063110 1
615.868499 1506.534790 2
616.264287 3851.464355 5
616.923817 3088.557129 4
617.909295 63566.007813 74
618.260579 1498.535767 2
618.911681 4398.409180 5
618.923318 941.690308 1
619.185218 822.177246 1
619.904845 1804.422729 2
619.916509 2204.656738 3
622.179739 3268.428711 4
624.175404 2567.500977 3
625.822632 2137.816406 3
628.844635 1546.745483 2
632.260865 845.216919 1
633.012440 1851.116089 2
633.503189 858.198486 1
633.831677 1383.437134 2
653.705628 816.810669 1
654.995887 1329.106445 2
656.871649 931.572021 1
659.394822 735.052246 1
660.557608 874.806519 1
661.935779 2581.817871 3
662.747346 926.475952 1
667.892752 7507.223145 9
669.778376 861.662476 1
669.870083 1136.053467 1
674.284318 1832.156372 2
675.135278 1383.687744 2
679.836111 1112.833496 1
686.930629 1113.577515 1
688.286428 946.990723 1
690.944897 830.570190 1
702.271947 1041.415161 1
707.323516 757.409424 1
708.914873 1236.228027 1
722.328904 884.941528 1
724.888461 1951.116577 2
724.914273 122350.773438 143
725.914617 13743.143555 16
726.905925 5051.467285 6
726.920736 3089.603516 4
734.484857 869.589111 1
740.904882 1460.515991 2
746.896275 9193.405273 11
747.301370 979.888184 1
747.896106 1755.037476 2
748.870844 1786.338257 2
751.261572 3080.810547 4
753.257395 816.418335 1
755.233731 944.710571 1
768.829121 1088.592651 1
769.780515 817.850952 1
769.933871 3443.310547 4
778.833592 2039.130981 2
786.444819 903.416870 1
786.840815 2987.369629 3
794.434618 857.500366 1
816.805855 1025.293335 1
817.944932 867.099854 1
821.229746 8427.166016 10
822.231076 3332.082520 4
822.917487 833.380005 1
828.881517 792.157837 1
838.793733 1449.486450 2
844.917584 809.352783 1
856.841975 965.369019 1
863.692176 863.071045 1
871.304730 856.505615 1
877.921402 10311.004883 12
878.929754 1905.338013 2
879.915187 995.625122 1
881.386560 1204.701660 1
882.480130 1059.519775 1
894.918001 905.866577 1
896.148354 1181.988403 1
899.905674 3592.887695 4
900.906168 968.145874 1
905.418808 912.429199 1
905.980119 6856.202148 8
906.980441 2073.608398 2
913.971893 760.150635 1
921.086747 737.112305 1
921.853033 893.610474 1
928.878414 1000.158936 1
937.002337 924.393433 1
951.873117 954.113281 1
962.125456 833.251343 1
965.506044 923.785034 1
967.083692 880.483521 1
971.897147 1012.979492 1
974.236926 2831.154785 3
975.243098 2419.965332 3
997.761357 868.150757 1
1000.177284 981.638428 1
1005.933068 944.729492 1
1005.969235 28934.662109 34
1006.976678 6791.848633 8
1007.979589 1022.537109 1
1037.589496 835.496460 1
1040.589059 870.671753 1
1043.289614 991.246704 1
1065.211966 942.693115 1
1065.994028 1350.645508 2
1081.374340 916.451294 1
1083.877918 1007.771240 1
1085.389646 1178.647949 1
1086.484920 863.381836 1
1091.890801 908.619141 1
1092.252172 925.164551 1
1105.965432 30208.826172 35
1106.897166 1210.486328 1
1106.966746 6751.349121 8
1155.955800 7518.962891 9
1156.958865 2412.547363 3
1157.955792 1459.926025 2
1165.068163 874.521118 1
1165.985321 17568.121094 21
1166.986407 5988.515137 7
1167.770110 811.971802 1
1175.315727 916.627075 1
1176.832099 781.438599 1
1181.245444 814.717896 1
1186.563496 1247.413574 1
1194.331284 1038.456787 1
1200.892996 1017.752930 1
1201.215421 932.044189 1
1205.909169 1101.979248 1
1205.956640 13133.302734 15
1206.962121 3071.208984 4
1229.567626 803.557617 1
1241.398453 973.906006 1
1242.688575 863.870117 1
1249.519857 873.940186 1
1253.853702 1245.299316 1
1255.953397 16297.403320 19
1256.954705 2515.388672 3
1257.948782 4848.248535 6
1258.952477 1862.606812 2
1260.549053 1035.403564 1
1265.978062 30257.197266 35
1266.982865 5478.253418 6
1267.988864 1485.497070 2
1282.503233 955.624023 1
1282.971940 1261.382080 1
1286.774466 839.196289 1
1289.228505 1074.563232 1
1305.953902 3862.768066 5
1306.962046 940.488647 1
1317.984451 961.852661 1
1355.948671 8673.119141 10
1356.949159 2756.359863 3
1357.941301 3355.450684 4
1358.943995 1473.002563 2
1364.421586 959.388794 1
1365.974981 16069.325195 19
1366.977040 7225.992676 8
1369.271605 884.391602 1
1382.957032 1486.426636 2
1387.632819 882.894287 1
1405.569039 893.420776 1
1415.185696 993.729614 1
1427.526797 935.502563 1
1436.711376 824.772583 1
1455.936047 4444.172363 5
1456.944164 1105.331177 1
1457.942812 1222.726807 1
1465.969084 6526.161133 8
1466.977026 3198.878418 4
1482.955151 1092.324707 1
1496.009439 913.901489 1
1498.713320 1009.504517 1
//
