ACCESSION: MSBNK-NAIST-KNA00332
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS; POS
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
COMMENT: [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) 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 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 6.737833 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 154.016800
PK$SPLASH: splash10-0udi-0921100000-0858452e878875d1b419
PK$NUM_PEAK: 395
PK$PEAK: m/z int. rel.int.
100.110334 3996.663574 1
100.112037 209166.375000 46
100.113551 5048.253418 1
101.095891 15920.965820 4
101.115285 4368.065430 1
102.012921 13162.419922 3
102.033553 45366.496094 10
102.091202 16994.017578 4
103.075385 2391.147949 1
103.086455 2669.214844 1
104.070460 4389.006836 1
107.069996 24101.138672 5
108.011154 8815.920898 2
109.028184 3515.731445 1
110.019746 67379.437500 15
111.020036 7655.665039 2
112.017680 3212.523682 1
113.059480 5971.954590 1
113.963374 5745.245117 1
114.127626 2483.091797 1
115.111540 4828.625488 1
116.028400 2386.573975 1
119.063532 3843.509766 1
120.023141 2615.554932 1
121.064566 41626.031250 9
122.963861 5636.786621 1
123.055085 5509.534180 1
125.986214 2526.395752 1
127.038744 58425.292969 13
128.106983 61517.570313 14
129.127203 26957.320313 6
130.007768 17293.841797 4
130.032131 4709.642578 1
130.122642 2578.552979 1
130.159097 13220.359375 3
130.491827 3289.163574 1
131.929704 7038.466797 2
132.099313 8976.011719 2
132.101894 532784.125000 118
132.104189 11107.050781 2
133.067897 2490.673584 1
133.079206 71963.125000 16
133.105017 15095.157227 3
134.038966 15428.527344 3
136.000082 4638.470703 1
136.003677 5200.907715 1
136.006374 287437.968750 63
136.008770 5994.161621 1
136.021355 9850.204102 2
136.061816 2393.497070 1
137.009542 2442.582520 1
137.132305 111061.968750 25
137.134732 2999.813477 1
137.512247 3854.140625 1
138.001800 2660.470459 1
138.091257 118946.007813 26
138.093709 2305.750000 1
138.135712 4059.352051 1
139.094072 2378.209473 1
141.958490 25911.208984 6
142.122844 2601.428467 1
142.158694 2798.071289 1
143.039341 73059.382813 16
143.142799 5061.943848 1
145.133328 2349.479736 1
149.018781 2506.444336 1
149.020843 5922.306641 1
149.023248 268396.343750 59
149.025997 5380.732422 1
150.026845 10187.757813 2
151.096730 27620.283203 6
153.464130 3485.421875 1
153.832502 3808.273438 1
153.916868 4884.204590 1
153.955468 5354.280273 1
153.980367 3348.392334 1
153.983616 15915.084961 4
153.986864 2514.690186 1
153.994083 3383.737793 1
153.995526 2822.338135 1
153.998414 2939.664795 1
154.001302 4401.048828 1
154.002746 5584.352539 1
154.004190 6251.798340 1
154.006356 4236.686035 1
154.007078 4385.041504 1
154.007800 6983.827637 2
154.009605 6607.087891 1
154.010688 14542.470703 3
154.012132 21746.183594 5
154.013576 74963.765625 17
154.016825 4525740.500000 999
154.019714 95762.101563 21
154.022241 18369.527344 4
154.024046 5690.155762 1
154.025490 5433.271484 1
154.026935 4044.253906 1
154.028740 5602.701660 1
154.030184 3228.052490 1
154.030907 3499.783691 1
154.031629 5019.181152 1
154.033795 3703.375488 1
154.035240 3097.344482 1
154.039212 2424.284180 1
154.050046 15816.742188 3
154.078219 5112.633301 1
154.116880 6141.722656 1
154.201118 4745.082520 1
154.572512 3183.630371 1
154.990068 14754.109375 3
155.013396 6531.910156 1
155.015948 12684.723633 3
155.019958 118494.648438 26
155.142891 87197.812500 19
156.009365 3065.028320 1
156.012310 163655.343750 36
156.015254 3438.939941 1
156.020776 18086.169922 4
156.146006 4083.384277 1
157.015707 3262.467773 1
158.002552 27572.623047 6
158.096379 103476.250000 23
158.099383 2500.710205 1
158.961625 2635.861084 1
159.099132 3628.179688 1
159.112399 25305.585938 6
161.005667 3757.958008 1
161.110679 4746.350586 1
163.111815 2598.871582 1
163.129523 5909.509277 1
163.132671 379175.750000 84
163.135820 7750.202637 2
164.040046 2294.200439 1
164.136124 19042.115234 4
166.018172 4017.164063 1
167.012934 10875.174805 2
167.017418 4080.485840 1
167.033727 54558.105469 12
168.013372 76082.710938 17
168.037233 2439.244385 1
168.122845 3011.573975 1
170.011674 44978.289063 10
170.096285 109094.734375 24
170.508935 6633.054199 1
171.100077 4344.596191 1
171.110223 5402.447266 1
171.134324 2756.029297 1
171.136861 2467.125488 1
171.138976 69889.460938 15
171.141090 2522.559570 1
171.141936 5786.448242 1
171.143628 7154.312500 2
171.145319 25500.847656 6
171.149125 1644239.750000 363
171.152509 31731.841797 7
171.155892 6384.373535 1
171.159276 2304.827393 1
171.188464 5002.818359 1
171.992998 2316.610107 1
172.140933 2889.423096 1
172.146053 5823.714355 1
172.148612 2376.683838 1
172.152452 132143.437500 29
172.155865 2975.918213 1
172.169092 9863.946289 2
172.956066 103552.101563 23
172.959503 2606.377197 1
172.976690 33649.042969 7
173.077717 2892.558350 1
173.155159 2635.530029 1
174.124112 7520.615723 2
174.127584 469044.218750 104
174.131056 8498.130859 2
174.132792 2495.840576 1
174.952951 22080.501953 5
174.956011 3015.602051 1
175.035592 4399.684082 1
175.089843 93641.593750 21
175.130548 42808.707031 9
175.998341 2326.419678 1
176.093199 2655.175049 1
176.143085 3053.132080 1
178.035287 19618.009766 4
178.494745 21227.378906 5
179.063653 166502.625000 37
179.067273 2968.944580 1
180.066718 5472.372559 1
180.158947 4461.093262 1
182.028700 56501.042969 12
182.138225 2773.999268 1
182.984796 54351.238281 12
185.114619 5071.405762 1
185.979176 16522.267578 4
186.184865 60059.957031 13
187.119775 2497.422119 1
187.122192 12025.683594 3
187.126544 767180.125000 169
187.130412 13927.129883 3
187.133797 2938.635986 1
187.187964 3847.784180 1
187.976039 4560.821289 1
188.125088 2757.528076 1
188.129475 41201.464844 9
189.121821 10627.322266 2
189.147860 3220.468994 1
190.049272 2796.516602 1
191.021456 3840.181152 1
194.117473 17878.990234 4
194.174701 2914.775635 1
195.087107 4895.525879 1
195.122110 53989.535156 12
196.008033 6844.343262 2
196.153765 16701.312500 4
199.007921 7324.904297 2
199.036029 2432.548340 1
199.168692 2680.062500 1
199.175594 2581.138428 1
199.180373 266643.625000 59
199.184621 4708.473633 1
200.183421 15446.305664 3
200.200542 2999.446777 1
207.004901 24212.880859 5
208.190213 44232.519531 10
209.194149 3183.015625 1
210.127672 3834.895020 1
213.982296 5043.636719 1
214.002990 4441.559570 1
214.215434 3198.990479 1
215.157172 4762.610352 1
216.173558 2439.242920 1
217.104082 7035.733887 2
220.111991 84215.828125 19
221.114659 3761.613770 1
223.063237 104930.273438 23
223.132473 2835.031982 1
224.062086 4864.251953 1
225.007721 2687.661621 1
225.010271 5439.245117 1
225.011546 5450.651367 1
225.016009 499681.531250 110
225.021109 8090.589355 2
225.059369 2531.540771 1
225.195268 2783.554199 1
226.019032 9408.494141 2
226.158371 9098.124023 2
228.231451 20256.421875 4
232.169093 5749.056641 1
232.989800 5364.508301 1
233.174638 69947.218750 15
233.177329 3359.462646 1
234.177930 3404.314453 1
235.168638 2693.067383 1
240.179785 5321.551270 1
243.014105 2559.843750 1
243.016967 4119.077148 1
243.019829 13221.460938 3
243.026270 961206.812500 212
243.031994 16366.435547 4
243.037720 3402.296875 1
243.092119 2321.734375 1
244.029067 29620.302734 7
245.030115 3596.999268 1
246.966452 2339.800293 1
248.962187 48699.296875 11
253.178274 2470.442383 1
255.156757 3678.877930 1
256.262765 4159.975098 1
260.964022 2939.372559 1
261.023753 3704.353516 1
261.026143 4996.868164 1
261.030126 15494.370117 3
261.031719 14500.093750 3
261.037295 1282186.375000 283
261.043668 20987.496094 5
261.049245 3643.350098 1
261.110599 4025.420410 1
261.167989 2540.725098 1
261.984653 2553.532227 1
262.039928 51785.300781 11
263.040291 7460.344727 2
264.130698 3201.376465 1
274.157534 2319.232910 1
277.199902 36279.484375 8
277.204260 2707.856445 1
278.063189 78579.757813 17
278.203372 3798.642578 1
278.231421 12539.333984 3
279.066071 3862.849121 1
279.158552 44872.574219 10
279.162076 9814.066406 2
280.161171 2925.197021 1
282.221186 40429.101563 9
283.019000 99086.765625 22
283.022598 3468.460938 1
283.224159 4549.624023 1
284.020808 4205.253906 1
284.294046 2387.650879 1
284.994317 3878.053711 1
294.225799 6506.118652 1
299.181639 11028.323242 2
303.003568 2350.287354 1
305.194169 3006.214111 1
306.093452 4211.085938 1
307.025165 20626.373047 5
307.082078 14680.646484 3
307.087160 2668.279297 1
308.089800 65456.429688 14
309.093254 4971.565918 1
310.086146 3360.671875 1
320.241575 2701.414551 1
320.293539 7016.715332 2
321.225628 16131.982422 4
322.257928 27526.501953 6
323.019796 2850.581299 1
323.260080 3190.547119 1
324.216185 6651.747070 1
326.019934 3164.865723 1
330.998575 11111.151367 2
331.215936 2787.177002 1
332.205292 2286.910156 1
336.978378 6087.288574 1
338.252048 2577.678467 1
340.008506 3858.036133 1
343.206958 4021.041016 1
343.210561 3187.725098 1
350.252784 7864.381348 2
350.931027 7231.713379 2
350.957104 2609.285645 1
355.981628 13645.342773 3
360.943797 5314.361328 1
366.283065 5485.778809 1
387.307703 2355.085938 1
391.263889 3443.512939 1
391.271198 13817.172852 3
391.284356 919557.250000 203
391.296052 11987.543945 3
391.300438 3632.935303 1
391.306286 3197.795410 1
391.957723 9352.275391 2
392.130737 13627.219727 3
392.286254 197192.843750 44
392.297995 2711.330566 1
393.289058 10265.265625 2
413.263556 8039.815918 2
414.032664 10031.138672 2
414.045395 709162.062500 157
414.058126 8758.628906 2
414.070857 2274.718262 1
415.048175 34560.613281 8
415.054564 5557.981934 1
416.040177 13777.629883 3
416.048191 9242.262695 2
419.313189 2797.458740 1
420.317274 2727.057617 1
422.324819 17393.832031 4
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427.359495 5459.559570 1
427.376183 9928.201172 2
428.379239 2444.714355 1
436.325725 4248.303223 1
436.341219 391588.031250 86
436.354992 5176.673340 1
437.343196 56734.632813 13
438.002134 4929.639160 1
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444.405126 2295.693115 1
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467.963086 6682.821777 1
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479.352704 8975.625000 2
490.386985 13197.552734 3
491.389496 2975.133789 1
521.064564 153474.375000 34
522.065762 10900.665039 2
522.376832 3418.902832 1
543.045896 7289.211914 2
544.290989 4303.943359 1
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567.054630 2535.202637 1
568.117152 3485.322754 1
574.982308 6390.075684 1
591.016144 2464.570068 1
613.154203 2277.194092 1
651.311915 2989.020020 1
674.073248 27693.625000 6
727.993931 2657.146729 1
781.094088 8650.574219 2
1221.987792 3651.619141 1
1321.983330 2501.464844 1
//
