ACCESSION: MSBNK-Keio_Univ-KO002532
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udr-4900000000-260a6f39fe371359dc23
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  36.000 54455.5 5
  38.800 128713.0 11
  43.300 19802.0 2
  45.800 44554.5 4
  50.000 4653470.0 403
  54.300 103960.5 9
  55.800 44554.5 4
  59.300 29703.0 3
  62.000 34653.5 3
  63.800 118812.0 10
  64.900 64356.5 6
  68.100 1153466.5 100
  71.900 29703.0 3
  72.700 29703.0 3
  73.200 34653.5 3
  73.800 356436.0 31
  77.200 113861.5 10
  78.200 39604.0 3
  82.000 1341585.5 116
  88.100 396040.0 34
  88.900 54455.5 5
  90.100 2881191.0 250
  91.300 69307.0 6
  93.800 148515.0 13
  95.300 123762.5 11
  98.000 54455.5 5
  99.900 24752.5 2
  101.200 49505.0 4
  104.000 89109.0 8
  105.000 732674.0 63
  107.300 574258.0 50
  108.100 1371288.5 119
  118.000 1405942.0 122
  119.200 1311882.5 114
  120.100 19802.0 2
  121.600 39604.0 3
  122.200 1044555.5 90
  134.900 14851.5 1
  136.200 4772282.0 413
  137.100 3871291.0 335
  149.400 24752.5 2
  154.000 11534665.0 999
  617.400 14851.5 1
//