ACCESSION: MSBNK-NAIST-KNA00368
RECORD_TITLE: L-Cysteine; 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] L-Cysteine (exact mass = 121.01975) and D-2-Aminobutyrate (exact mass = 103.06333) 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: L-Cysteine
CH$NAME: L-2-Amino-3-mercaptopropionic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7NO2S
CH$EXACT_MASS: 121.01975
CH$SMILES: N[C@@H](CS)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
CH$LINK: CAS
52-90-4
CH$LINK: CHEBI
17561
CH$LINK: KEGG
C00097
CH$LINK: KNAPSACK
C00001351
CH$LINK: NIKKAJI
J9.167G
CH$LINK: PUBCHEM 3397
CH$LINK: INCHIKEY
XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID8022876
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 5.014582 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 122.026833
PK$SPLASH: splash10-00di-0900000000-e07ddd2f6a41843775df
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
100.021471 74861.828125 2
100.111848 104593.640625 2
102.033748 77504.203125 2
102.054776 218509.578125 5
104.014934 29895.746094 1
104.035976 25724.933594 1
104.051812 84657.968750 2
104.061637 21838.976563 1
104.063441 22618.929688 1
104.065246 42079.683594 1
104.066048 32883.027344 1
104.066850 92611.835938 2
104.067652 69502.742188 2
104.068655 347119.875000 8
104.070259 19328474.000000 459
104.071663 322770.437500 8
104.072064 287139.812500 7
104.073067 44751.988281 1
104.073869 75289.117188 2
104.075072 31106.160156 1
104.075473 32542.203125 1
104.077077 27419.625000 1
104.079484 21761.085938 1
104.088911 86331.859375 2
104.104559 25523.929688 1
104.125829 36851.632813 1
104.173209 26573.425781 1
105.000100 598325.937500 14
105.073503 680432.000000 16
106.074401 23536.113281 1
110.019528 23886.632813 1
121.636727 34658.152344 1
121.896362 46099.222656 1
121.956376 66821.351563 2
121.983346 51316.070313 1
122.003198 159865.046875 4
122.005234 27295.175781 1
122.011343 27786.859375 1
122.012871 41780.843750 1
122.013889 41697.269531 1
122.014907 46091.660156 1
122.015671 42426.750000 1
122.017453 33441.316406 1
122.017962 46568.437500 1
122.018981 31887.351563 1
122.019490 47822.777344 1
122.020508 79062.890625 2
122.022545 182438.078125 4
122.023309 130344.781250 3
122.024836 695515.562500 16
122.026873 42111720.000000 999
122.028401 670925.312500 16
122.029165 594388.437500 14
122.029929 103301.757813 2
122.030947 157554.671875 4
122.032730 62685.886719 1
122.033239 66516.148438 2
122.035276 58195.835938 1
122.036804 31810.082031 1
122.038332 45334.488281 1
122.039350 29505.984375 1
122.040369 35381.039063 1
122.041897 27923.152344 1
122.043425 29491.953125 1
122.044443 30228.023438 1
122.050301 164947.046875 4
122.070424 50283.726563 1
122.097431 70202.531250 2
122.157594 53779.574219 1
122.167796 25240.382813 1
122.418900 34470.968750 1
123.023377 43219.480469 1
123.025697 92255.820313 2
123.028017 21329.835938 1
123.029821 1004684.500000 24
123.031625 23240.890625 1
124.020398 28986.035156 1
124.022485 1601203.875000 38
124.024050 27752.621094 1
124.024833 23343.375000 1
124.030312 68875.062500 2
133.060359 210752.625000 5
134.080598 27573.601563 1
141.958171 132976.796875 3
149.022904 148735.703125 4
155.142526 23435.156250 1
158.002552 343813.781250 8
158.096003 23982.675781 1
158.960490 25818.929688 1
163.132671 41892.503906 1
170.095866 28819.976563 1
171.149125 1269129.125000 30
172.152025 34518.542969 1
174.127584 405642.906250 10
175.130110 22986.679688 1
179.062747 33775.421875 1
182.984796 185388.093750 4
186.955501 31576.632813 1
187.126060 220251.468750 5
199.179842 112250.039063 3
216.971817 26565.140625 1
223.062608 71880.343750 2
266.194902 73208.875000 2
279.157671 25701.355469 1
284.151044 23503.816406 1
296.964457 31102.523438 1
336.236491 37242.785156 1
354.192017 22102.089844 1
380.261407 32720.820313 1
391.282894 1384432.125000 33
392.286254 189120.328125 4
399.141807 60291.761719 1
426.356690 25127.484375 1
436.339497 91306.187500 2
494.344951 493518.437500 12
495.349218 103126.781250 2
512.302397 86782.851563 2
513.302597 22698.933594 1
//
