ACCESSION: MSBNK-NAIST-KNA00145
RECORD_TITLE: L-Cysteine; 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] L-Cysteine (exact mass = 121.01975) and Creatine (exact mass = 131.06948) 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 4.992053 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.076385

PK$SPLASH: splash10-0089-0900000000-8092ed45074bb5f1cc56
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  100.021282 43227.757813 1
  100.111848 52109.015625 1
  105.000100 543214.187500 7
  120.065375 317766.843750 4
  121.895091 41920.292969 1
  121.956376 63910.500000 1
  121.982837 49209.453125 1
  122.003198 174964.906250 2
  122.009307 39349.429688 1
  122.014907 44736.019531 1
  122.015926 60664.375000 1
  122.016689 52177.140625 1
  122.018471 45086.152344 1
  122.019490 79443.828125 1
  122.020254 98923.242188 1
  122.021017 54649.214844 1
  122.022800 163420.562500 2
  122.023818 122080.828125 2
  122.024582 381946.062500 5
  122.025091 312035.218750 4
  122.026873 39718432.000000 506
  122.028146 377352.937500 5
  122.028910 517405.000000 7
  122.030692 187575.921875 2
  122.032220 57759.324219 1
  122.032984 55226.058594 1
  122.033748 108378.398438 1
  122.034767 66583.226563 1
  122.037313 72452.179688 1
  122.038332 44158.570313 1
  122.050301 177962.578125 2
  122.070678 51911.164063 1
  122.097431 71647.984375 1
  122.158614 43770.726563 1
  123.023635 55096.988281 1
  123.025955 217914.906250 3
  123.029821 1092455.250000 14
  124.022485 1629424.500000 21
  124.030572 61956.097656 1
  131.637381 65083.179688 1
  131.928273 81627.859375 1
  131.996993 117566.679688 1
  132.000430 39442.171875 1
  132.026788 89338.179688 1
  132.046848 40275.332031 1
  132.047995 55418.042969 1
  132.050001 331985.062500 4
  132.054874 46948.070313 1
  132.056594 78433.109375 1
  132.058887 55955.117188 1
  132.061180 67816.273438 1
  132.062900 77893.406250 1
  132.064046 121400.875000 2
  132.064906 98489.250000 1
  132.065766 68601.960938 1
  132.066913 90043.617188 1
  132.068060 142565.187500 2
  132.069207 180676.062500 2
  132.069780 100729.609375 1
  132.071500 327250.062500 4
  132.072934 224827.953125 3
  132.073794 753116.437500 10
  132.076374 78460832.000000 999
  132.078668 970252.687500 12
  132.080961 358384.750000 5
  132.081821 177474.234375 2
  132.082682 107267.156250 1
  132.083255 106935.523438 1
  132.084115 199740.234375 3
  132.085262 120425.671875 2
  132.086696 64295.062500 1
  132.088130 136457.406250 2
  132.089277 89196.687500 1
  132.091284 68665.156250 1
  132.093578 44801.378906 1
  132.094438 50868.000000 1
  132.095872 62889.718750 1
  132.096732 55802.796875 1
  132.098453 49924.664063 1
  132.102755 331007.406250 4
  132.104189 44769.425781 1
  132.105336 53819.058594 1
  132.125701 87552.789063 1
  132.155827 134001.234375 2
  132.225012 90668.335938 1
  132.517567 61772.003906 1
  133.073116 528349.312500 7
  133.079496 3036557.000000 39
  133.080945 56178.785156 1
  134.080012 164614.375000 2
  141.958171 96598.218750 1
  149.022904 131358.234375 2
  158.002177 173130.718750 2
  158.960868 40768.281250 1
  163.132278 58126.289063 1
  171.148702 733270.875000 9
  174.127150 349685.875000 4
  182.984328 99218.250000 1
  187.125577 108136.812500 1
  199.179842 49484.144531 1
  223.062608 139320.687500 2
  249.154472 43685.363281 1
  263.145883 4667283.500000 59
  263.152333 42398.125000 1
  264.148537 173271.187500 2
  391.282894 895923.875000 11
  392.284786 128610.906250 2
  512.300207 80243.664063 1
  522.349771 111516.664063 1
//