ACCESSION: MSBNK-NAIST-KNA00370
RECORD_TITLE: L-Cysteine; LC-ESI-ITFT; MS2; m/z:122.03; 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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.022447 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 104.980179
MS$FOCUSED_ION: PRECURSOR_M/Z 122.03

PK$SPLASH: splash10-0udi-3900000000-7b1857997392b006b95f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.910267 35.503502 2
  75.913521 7988.689941 365
  86.933502 503.518982 23
  104.980179 21889.884766 999
//