ACCESSION: MSBNK-Keio_Univ-KO002535
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-QQ; MS2; CE:40 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: 3-Sulfinoalanine
CH$NAME: 3-Sulfino-L-alanine
CH$NAME: L-Cysteinesulfinic acid
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0096-9100000000-b40b8be15e2a1f73f828
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  38.700 89109.0 246
  43.000 49505.0 137
  43.900 267327.0 739
  45.100 69307.0 192
  46.200 59406.0 164
  55.300 89109.0 246
  57.700 24752.5 68
  63.300 19802.0 55
  67.300 29703.0 82
  70.900 59406.0 164
  72.000 19802.0 55
  73.200 292079.5 807
  74.000 178218.0 493
  77.100 252475.5 698
  79.100 198020.0 547
  90.900 361386.5 999
  94.900 39604.0 109
  100.900 19802.0 55
  103.200 74257.5 205
  105.200 212871.5 588
  107.100 39604.0 109
  109.000 34653.5 96
  118.000 39604.0 109
  136.300 34653.5 96
//