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MassBank Record: KO000397

L-Cysteine Sulfinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000397
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C015

CH$NAME: Cysteine sulfinate
CH$NAME: L-Cysteinesulfinic acid
CH$NAME: 3-Sulfinoalanine
CH$NAME: 3-Sulfino-L-alanine
CH$NAME: 3-Sulphino-L-alanine
CH$NAME: L-Cysteine Sulfinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H7NO4S
CH$EXACT_MASS: 153.00958
CH$SMILES: N[C@H](C(O)=O)CS(O)=O
CH$IUPAC: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
CH$LINK: CAS 1115-65-7
CH$LINK: CHEBI 16345
CH$LINK: KEGG C00606
CH$LINK: NIKKAJI J36.785K
CH$LINK: PUBCHEM SID:3881
CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20862546

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 152
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-1d1369a5e4254a8a3d13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.100 108911.0 4
  45.300 14851.5 1
  59.000 247525.0 9
  59.900 79208.0 3
  64.200 79208.0 3
  65.100 44554.5 2
  71.200 153465.5 5
  86.400 108911.0 4
  88.200 29034682.5 999
  88.700 252475.5 9
  93.200 29703.0 1
  107.800 24752.5 1
  121.900 74257.5 3
  137.500 113861.5 4
  152.000 945545.5 33
//

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