ACCESSION: MSBNK-NAIST-KNA00720
RECORD_TITLE: L-Cysteine Sulfinic acid; 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
COMMENT: [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) 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: 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 6.689530 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 259.021942
PK$SPLASH: splash10-0a4i-0490250000-88c5b3196898319eb169
PK$NUM_PEAK: 338
PK$PEAK: m/z int. rel.int.
101.024465 2146.437012 1
138.977476 4043.521484 2
138.979953 109741.867188 41
138.981810 4502.785645 2
150.979747 1812.750732 1
151.904014 1538.940674 1
151.969472 4228.898926 2
151.986109 1664.891357 1
151.988941 1746.091797 1
151.990357 1944.721436 1
151.991773 1840.681885 1
151.993898 4207.291016 2
151.996022 9145.746094 3
151.997084 6856.184082 3
151.999208 31258.888672 12
152.000270 22361.759766 8
152.002041 872878.875000 329
152.004519 29572.150391 11
152.007706 9105.754883 3
152.009830 3198.556152 1
152.010893 3364.316895 1
152.012309 2343.161377 1
152.015496 1732.798584 1
152.017975 2083.865479 1
152.023641 1494.647705 1
152.034619 3735.048340 1
152.100163 1663.786133 1
153.001495 4652.134277 2
153.005071 16262.108398 6
153.997840 33650.507813 13
154.006145 4728.885742 2
160.841743 2595.051270 1
160.962052 2857.617188 1
162.838737 1890.753662 1
167.993728 2098.190918 1
167.997019 78255.593750 29
167.999487 2496.495605 1
168.990385 25798.160156 10
168.999931 1987.574219 1
169.992587 1420.403320 1
173.983446 1496.371826 1
177.936103 3527.940918 1
183.991362 2867.907959 1
183.993248 1486.090820 1
184.352604 1723.836914 1
184.875804 1508.808594 1
186.865012 2240.931152 1
198.993261 1469.007324 1
198.996443 3737.882080 1
198.998034 1594.666260 1
199.000686 130217.835938 49
199.003869 4294.971191 2
200.004224 3963.725098 1
200.906649 2236.894287 1
201.005142 1742.031982 1
212.902908 1451.097168 1
222.958476 1435.982666 1
222.972314 1871.359863 1
223.000624 11847.599609 4
228.875424 6770.333008 3
230.872543 1388.520752 1
231.939302 2367.661377 1
241.010910 5819.747559 2
241.897680 6592.713379 2
242.917341 6130.143555 2
243.894522 2316.018799 1
249.905756 1369.305908 1
249.969211 1419.731689 1
252.919806 3023.637207 1
257.006200 1716.325684 1
258.804405 4982.590332 2
258.886232 1539.979736 1
258.940542 1485.130127 1
258.949202 10425.355469 4
258.963373 1851.045654 1
258.966523 1597.852295 1
258.970459 2260.406250 1
258.975184 2588.257813 1
258.980696 2138.594727 1
258.983058 1593.053711 1
258.985420 3661.022217 1
258.992507 4678.540039 2
258.998807 5732.009766 2
259.003532 12005.457031 5
259.009045 21293.890625 8
259.011407 19055.845703 7
259.015345 76830.414063 29
259.021646 2653754.000000 999
259.027159 71173.257813 27
259.034248 22077.857422 8
259.037399 6884.497559 3
259.038974 9381.608398 4
259.041337 8919.339844 3
259.045276 7044.101563 3
259.047639 4979.041504 2
259.050002 3960.196289 1
259.052365 4723.492188 2
259.057879 5538.998535 2
259.062606 2519.725098 1
259.067333 2568.735352 1
259.069696 1644.130859 1
259.072060 1864.755859 1
259.074423 1418.906982 1
259.076787 1752.892578 1
259.094908 9691.009766 4
259.098848 1362.152100 1
259.239949 5084.555176 2
260.018466 4869.213867 2
260.024804 159124.437500 60
260.028764 5184.780762 2
260.030349 3895.495117 1
260.037479 1494.630127 1
260.927062 3637.494873 1
261.025832 32763.296875 12
261.029019 2687.436768 1
272.088270 2779.262939 1
282.980285 1782.431641 1
287.925011 2356.539795 1
302.937914 5724.042969 2
305.003511 2225.565674 1
305.011562 71644.039063 27
305.017601 1550.218506 1
306.014403 3394.300781 1
306.076106 19444.591797 7
307.006952 4263.991699 2
307.079123 2300.249023 1
316.980796 8559.418945 3
318.977637 3121.948242 1
320.948862 11325.639648 4
325.183485 1353.524414 1
326.993535 21010.080078 8
328.968618 12247.628906 5
329.935701 2414.141846 1
336.999204 1792.182129 1
338.914837 1606.476318 1
338.959635 3332.737305 1
338.987934 3085.271484 1
342.958562 1863.378418 1
348.917269 7628.835449 3
348.927120 2132.155518 1
350.914450 2040.233154 1
356.924598 2541.974854 1
356.989580 6993.633789 3
356.998501 1755.868652 1
357.922948 3312.066162 1
358.930633 3118.217529 1
358.946050 1381.556641 1
360.970471 3945.736816 1
366.938981 4245.905762 2
378.971741 1697.750000 1
382.904838 2490.659668 1
411.886933 1715.209717 1
411.994348 1579.562744 1
412.005408 2740.213379 1
412.018048 9998.035156 4
412.022788 6824.356934 3
412.030689 477809.875000 180
412.041750 9849.241211 4
412.055972 2755.407959 1
413.034330 41796.292969 16
413.045431 1339.455566 1
414.027317 20414.765625 8
414.035275 7777.851563 3
426.020086 2235.253662 1
428.025679 16386.728516 6
429.029593 1686.753662 1
434.013690 124873.835938 47
434.023940 2982.121582 1
435.016470 8968.431641 3
435.988329 26052.707031 10
436.008969 3535.872314 1
436.015849 1547.492432 1
436.992787 2646.766113 1
442.925724 3644.511963 1
449.977726 7479.978027 3
449.986743 3633.443848 1
450.008385 3365.345215 1
453.953293 5537.672363 2
454.950834 2243.772217 1
455.947987 56479.640625 21
455.995815 6355.895996 2
456.946577 3228.818848 1
456.953959 2453.981445 1
457.049939 1412.130615 1
457.944748 4282.383789 2
458.020669 1881.677979 1
459.085543 2734.802490 1
463.953951 1576.514404 1
464.942984 1726.786865 1
465.950384 32143.367188 12
466.953436 2092.918945 1
467.950168 1839.575928 1
473.959138 1449.134521 1
477.929618 3260.877197 1
502.947770 3818.699219 1
518.435203 1476.873291 1
518.845802 2684.000000 1
518.919494 1336.683350 1
518.968630 1361.254150 1
518.986500 1824.476807 1
518.990967 1670.083252 1
518.999903 3774.201660 1
519.006604 2216.595459 1
519.013306 6334.166016 2
519.022242 5584.176758 2
519.033412 25645.625000 10
519.040114 13669.357422 5
519.051285 1199930.625000 452
519.066924 22268.005859 8
519.071393 20915.062500 8
519.080330 4925.371582 2
519.087033 7371.972656 3
519.100440 3120.180908 1
519.107143 2847.640625 1
519.118316 2289.359619 1
519.151837 1578.123535 1
519.259125 2783.488281 1
519.670704 1492.280518 1
520.035718 2851.273193 1
520.053642 154108.765625 58
520.069327 2971.504639 1
520.073809 2763.090332 1
521.054412 33825.457031 13
522.058074 3676.393799 1
527.035557 1726.360352 1
541.013977 2458.652832 1
541.021109 2024.625732 1
541.032997 156475.625000 59
541.049641 2485.736816 1
542.035352 19978.626953 8
543.009416 17273.804688 7
543.035713 3327.879395 1
544.012476 1751.919189 1
551.934588 1629.450439 1
557.008564 3051.185791 1
560.971164 2061.248291 1
561.971567 2549.750732 1
562.167940 2308.488037 1
562.967078 29126.605469 11
563.970297 2180.692627 1
564.165187 2647.675537 1
564.963515 1750.940674 1
565.042172 8516.038086 3
566.104382 9028.115234 3
567.108348 1598.088867 1
571.964246 4307.204590 2
572.970892 9336.071289 4
584.947969 1401.418945 1
587.022265 18724.837891 7
588.025836 1931.503662 1
588.999573 4820.066406 2
602.987660 2358.238770 1
606.883716 1705.372314 1
608.956628 6948.525391 3
609.004896 4139.284180 2
610.980256 1803.992188 1
611.142925 5185.578125 2
618.961137 3132.493896 1
630.938346 1455.977295 1
640.942626 1799.007324 1
672.060243 37813.761719 14
673.065321 5890.717285 2
674.066043 2744.234619 1
688.057910 2598.508789 1
694.043502 22724.876953 9
695.046383 4026.701660 2
696.020215 6395.055664 2
697.020431 2232.605713 1
710.007357 4605.285156 2
715.978148 17606.457031 7
716.025204 5244.674316 2
716.981808 2361.625732 1
717.969406 1329.840332 1
725.981134 10507.738281 4
731.990327 1716.552734 1
737.960802 1487.040527 1
740.033123 1953.566406 1
747.961803 3885.881836 1
779.080038 64603.664063 24
780.083459 10322.055664 4
781.084695 3120.764160 1
801.062639 22551.105469 8
802.065924 6397.944824 2
803.040998 7600.688477 3
803.066795 1460.311523 1
804.043695 1674.553223 1
808.121064 2326.150391 1
817.026421 2280.872314 1
822.997773 9833.384766 4
823.046843 5027.161621 2
824.051499 1424.170898 1
825.022178 1751.162109 1
825.071429 7051.856934 3
826.070824 1492.965576 1
831.992146 1342.756104 1
832.999604 5482.389160 2
847.051399 5136.314453 2
849.029695 2842.020752 1
878.988833 1692.825684 1
905.980119 3409.779541 1
922.959224 1444.134521 1
932.090525 11355.079102 4
933.091333 1990.799561 1
954.074101 2206.189697 1
956.053702 1903.280518 1
976.008831 1578.623047 1
978.034012 2008.634521 1
984.999688 2729.682617 1
986.010884 1513.251953 1
1005.975263 14278.938477 5
1006.976678 3015.458496 1
1039.106639 3190.086182 1
1061.092474 2743.444092 1
1063.067366 1681.928223 1
1083.022226 1599.080566 1
1093.030069 1796.067627 1
1105.965432 19106.169922 7
1106.966746 4472.863770 2
1115.012378 1879.934082 1
1155.955800 5104.000977 2
1165.992843 4738.413574 2
1166.993939 1733.164551 1
1205.956640 7726.036133 3
1206.962121 1392.404541 1
1255.944988 12212.015625 5
1256.954705 4551.254395 2
1257.948782 5548.319336 2
1258.952477 1734.922363 1
1265.986573 11976.521484 5
1305.944986 1596.902588 1
1355.939238 10572.500977 4
1356.949159 2780.857910 1
1357.931847 2738.998779 1
1365.974981 7793.395508 3
1455.936047 4890.335449 2
1457.921777 2214.781738 1
1465.958479 2091.046875 1
1466.987641 1567.036865 1
//
