ACCESSION: MSBNK-NAIST-KNA00129
RECORD_TITLE: L-Cysteine Sulfinic acid; 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] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) 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 6.749922 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 154.016632
PK$SPLASH: splash10-0udi-0901000000-8b2d25e84579e5f8aab5
PK$NUM_PEAK: 391
PK$PEAK: m/z int. rel.int.
100.110334 4976.517090 1
100.111848 289390.000000 53
100.113740 2737.187744 1
101.095699 19989.728516 4
101.115285 6556.014160 1
102.012921 6773.638184 1
102.033553 126209.335938 23
102.091007 9170.230469 2
107.069996 16606.919922 3
108.011154 8853.047852 2
109.021948 4614.346680 1
110.019746 197759.640625 36
110.020836 3636.999268 1
110.521266 4473.403809 1
111.019815 43572.078125 8
112.017456 6412.679688 1
113.059253 5189.389160 1
113.963374 25943.716797 5
114.127166 3306.248535 1
115.111540 4682.193848 1
116.998316 5228.026367 1
117.981172 3398.707031 1
122.963604 7770.729492 1
125.985947 3372.276367 1
126.500624 2802.763428 1
126.987102 2897.022461 1
128.018019 3347.076172 1
128.106709 44558.832031 8
128.950559 3336.956055 1
129.127203 25470.820313 5
130.007768 7905.900391 1
130.031571 2849.950195 1
130.122642 4857.533203 1
130.158817 19774.869141 4
130.491545 10335.003906 2
130.508722 4741.786621 1
130.517453 4903.063965 1
133.079206 61717.472656 11
134.039259 7494.725098 1
134.486797 5417.590332 1
136.000082 3081.197266 1
136.000981 3393.846680 1
136.003677 4217.446777 1
136.006074 370208.468750 68
136.008171 3510.941406 1
136.009070 4262.218750 1
136.021055 5243.314453 1
137.132305 86783.718750 16
137.511942 26453.984375 5
138.001800 3221.276123 1
138.135405 3387.558105 1
138.494895 13460.023438 2
139.982321 3369.537109 1
140.010480 97791.875000 18
141.958490 85617.273438 16
142.122204 3887.135986 1
143.039341 45958.878906 8
144.981860 2855.274658 1
149.020499 3885.226807 1
149.023248 308525.968750 57
149.024966 4679.371582 1
149.025653 2794.539307 1
149.026341 3249.744141 1
150.026498 15164.338867 3
151.096730 37675.968750 7
153.463412 3891.886475 1
153.835025 3927.103760 1
153.916868 8695.891602 2
153.955829 4635.439941 1
153.983255 17583.232422 3
153.988669 2916.309814 1
153.991917 3215.883545 1
153.992639 3451.029053 1
153.994805 3832.380615 1
153.999497 4172.949219 1
154.000580 5150.008789 1
154.002385 3498.218506 1
154.003468 5689.487793 1
154.004551 7121.886230 1
154.005995 11648.611328 2
154.007078 14266.549805 3
154.008161 16899.445313 3
154.010327 25147.628906 5
154.011410 9943.871094 2
154.013576 67212.804688 12
154.016464 5449802.000000 999
154.018992 58349.046875 11
154.020075 59318.667969 11
154.021519 17673.914063 3
154.022602 17226.230469 3
154.023324 15071.523438 3
154.024407 11664.577148 2
154.025852 19335.519531 4
154.026935 9965.079102 2
154.028018 9460.034180 2
154.029462 7625.647949 1
154.031629 3835.097900 1
154.033434 7972.514648 1
154.037406 2743.432861 1
154.038129 3609.462158 1
154.040295 4098.816406 1
154.041017 4121.948242 1
154.042462 3219.782715 1
154.043906 3028.430176 1
154.045351 3669.553467 1
154.050046 17940.027344 3
154.077136 5732.516113 1
154.116519 8529.759766 2
154.198586 4481.658203 1
154.572875 3917.641846 1
154.989704 21802.343750 4
154.999909 3397.417236 1
155.013761 7783.603516 1
155.015584 23491.027344 4
155.019958 154280.000000 28
155.023240 2792.237305 1
155.142526 84018.687500 15
156.012310 209676.281250 38
156.020408 23015.847656 4
156.145638 3432.469238 1
158.002552 23227.496094 4
158.096003 96795.039063 18
158.960868 8315.521484 2
159.099132 6387.968750 1
159.112399 17324.205078 3
161.110293 3260.174561 1
163.129523 5168.450195 1
163.132671 368826.875000 68
163.134639 5997.861328 1
163.136607 3474.574707 1
164.136124 5352.549805 1
166.018172 8035.853516 1
167.012526 4933.652832 1
167.017418 4896.062500 1
167.033727 50547.113281 9
168.013372 144830.093750 27
168.122845 6551.925781 1
168.174738 2881.441406 1
169.012866 4882.130859 1
170.011674 32277.759766 6
170.096285 116703.117188 21
170.981350 2814.979004 1
171.005423 53891.722656 10
171.100077 4651.814941 1
171.110223 4344.473633 1
171.135170 2817.625000 1
171.136438 2848.056641 1
171.138553 84627.632813 16
171.141936 5215.627441 1
171.142782 3508.432373 1
171.144473 7741.434570 1
171.145742 18633.339844 3
171.149125 1604527.250000 294
171.151240 18461.990234 3
171.152932 15741.364258 3
171.155892 5485.827148 1
171.159699 4134.323730 1
171.188041 3871.958252 1
171.992572 4867.392090 1
172.111502 3432.379395 1
172.140933 5061.572266 1
172.152452 138528.437500 25
172.169092 9292.175781 2
172.956066 7781.941406 1
172.976690 112394.476563 21
172.981417 2782.390137 1
173.010643 3036.252197 1
173.013222 3074.289063 1
173.017520 11099.145508 2
173.020959 975219.250000 179
173.023538 10132.128906 2
173.024828 9836.494141 2
173.026548 3159.698730 1
173.027837 3118.928467 1
173.031707 2921.353760 1
173.077717 13138.790039 2
174.023903 13706.782227 3
174.124112 5851.381836 1
174.127584 492329.500000 90
174.131490 3954.408936 1
175.035155 2739.822266 1
175.089406 74361.734375 14
175.130548 37570.699219 7
176.092758 2999.581055 1
176.142644 4599.193848 1
178.034839 11934.295898 2
179.063653 159910.515625 29
180.032950 3068.063965 1
180.066262 6660.061523 1
180.158947 29495.675781 5
180.989441 4332.376465 1
181.032220 4606.886230 1
181.979075 3555.885986 1
181.987885 3387.248047 1
182.028700 135518.203125 25
182.189309 3046.522217 1
182.984796 201060.296875 37
183.028285 2897.587646 1
183.032494 3330.186768 1
184.025752 2983.151123 1
184.985290 2908.765869 1
185.114144 15822.958008 3
186.184865 49060.484375 9
187.120742 2939.510254 1
187.122192 6601.256836 1
187.126060 649409.187500 119
187.129445 6269.248535 1
187.130895 6788.544434 1
187.187964 3160.643799 1
188.128987 32102.798828 6
188.130937 3332.621094 1
188.142635 3363.660889 1
189.121330 6966.747070 1
190.046798 12949.499023 2
193.929107 14268.683594 3
194.116962 19324.968750 4
194.174190 4000.631592 1
195.002212 41352.308594 8
195.086593 9638.274414 2
195.122110 30107.410156 6
196.007514 15545.916992 3
196.153765 4583.758789 1
199.180373 261205.156250 48
200.183421 13133.960938 2
206.952593 3610.039795 1
207.093814 3126.553467 1
208.068843 2756.722412 1
208.190213 17718.556641 3
213.158720 3148.827881 1
214.002399 8536.223633 2
215.157172 5204.499023 1
216.205980 5237.164551 1
217.104082 17026.384766 3
218.983245 2949.028320 1
220.111375 95700.390625 18
221.114659 9812.441406 2
223.063237 167711.609375 31
223.066384 3670.488525 1
223.131214 3206.947510 1
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232.989800 6593.501953 1
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233.177329 3793.927002 1
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326.037725 3416.524170 1
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1321.992409 5035.304688 1
//
