ACCESSION: MSBNK-IPB_Halle-PB000438
RECORD_TITLE: Cysteine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 258
COMMENT: CONFIDENCE confident structure

CH$NAME: Cysteine
CH$NAME: 2-amino-3-sulfanylpropanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₃H₇NO₂S
CH$EXACT_MASS: 121.01975
CH$SMILES: C(C(C(=O)O)N)S
CH$IUPAC: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
CH$LINK: INCHIKEY XUJNEKJLAYXESH-UHFFFAOYSA-N
CH$LINK: KEGG C00097
CH$LINK: PUBCHEM CID:594
CH$LINK: COMPTOX DTXSID5046988

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-9000000000-77447a65a05a453318b9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.997 5400.308 539
  70.030 69.634 5
  76.023 10000.000 999
  86.990 2969.172 295
  88.041 78.181 6
  105.003 1701.180 169
  122.029 188.843 17
//