ACCESSION: MSBNK-BGC_Munich-RP001803
RECORD_TITLE: L-Cysteine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 18

CH$NAME: L-Cysteine
CH$NAME: (2R)-2-azaniumyl-3-sulfanylpropanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃H₇NO₂S
CH$EXACT_MASS: 121.01975
CH$SMILES: C([C@@H](C(=O)O)N)S
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$LINK: CHEBI 58717
CH$LINK: KEGG D00026
CH$LINK: PUBCHEM CID:5862
CH$LINK: INCHIKEY XUJNEKJLAYXESH-REOHCLBHSA-N
CH$LINK: CHEMSPIDER 5653
CH$LINK: COMPTOX DTXSID8022876

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.604 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 76.0209
MS$FOCUSED_ION: PRECURSOR_M/Z 122.027
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-004i-9000000000-342ac735f6d61f9f7138
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0173 110 61
  56.049 60 33
  57.0205 46 25
  57.0332 76 42
  73.0265 100 55
  76.0211 1796 999
  77.0234 40 22
//