ACCESSION: MSBNK-NAIST-KNA00333
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-ITFT; MS2; m/z:154.02; 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$NAME: 3-Sulfino-L-alanine
CH$NAME: L-Cysteinesulfinic acid
CH$NAME: 3-Sulphino-L-alanine
CH$NAME: 3-Sulfinoalanine
CH$NAME: L-Cysteine Sulfinic acid
CH$COMPOUND_CLASS: Natural Product
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$LINK: PUBCHEM 3881
CH$LINK: INCHIKEY ADVPTQAUNPRNPO-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20862546

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 6.747752 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 135.872330
MS$FOCUSED_ION: PRECURSOR_M/Z 154.02

PK$SPLASH: splash10-000i-0900000000-242d94ad2d408f9da90c
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.066635 29.652910 1
  74.048355 644.732239 15
  87.978905 1480.956543 34
  107.984238 6774.190430 154
  113.022476 138.629440 3
  135.872330 43879.593750 999
  154.100464 55.511265 1
//