ACCESSION: MSBNK-Keio_Univ-KO002533
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: 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 20 V

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

PK$SPLASH: splash10-00di-9400000000-25d12760dd813f0fa087
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  16.800 14851.5 5
  39.200 321782.5 99
  43.900 509901.5 156
  44.800 69307.0 21
  46.100 99010.0 30
  50.000 301980.5 92
  58.700 14851.5 5
  68.900 29703.0 9
  69.800 84158.5 26
  70.900 222772.5 68
  72.200 410891.5 126
  73.000 193069.5 59
  74.000 3262379.5 999
  74.900 99010.0 30
  81.000 39604.0 12
  86.900 34653.5 11
  88.200 475248.0 146
  89.100 599010.5 183
  90.000 841585.0 258
  91.100 297030.0 91
  92.800 39604.0 12
  94.400 69307.0 21
  98.300 222772.5 68
  100.800 44554.5 14
  101.100 34653.5 11
  103.300 19802.0 6
  105.000 1227724.0 376
  108.000 386139.0 118
  109.000 94059.5 29
  117.400 34653.5 11
  118.100 707921.5 217
  119.000 643565.0 197
  122.000 54455.5 17
  135.900 717822.5 220
  137.300 336634.0 103
  154.300 193069.5 59
//