ACCESSION: MSBNK-Keio_Univ-KO002534
RECORD_TITLE: L-Cysteine Sulfinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9300000000-97e345cd50da1d6cff01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.000 316832.0 209
  42.900 64356.5 42
  43.900 485149.0 320
  44.900 99010.0 65
  54.800 29703.0 20
  59.000 74257.5 49
  69.900 94059.5 62
  71.100 326733.0 215
  71.900 113861.5 75
  72.900 485149.0 320
  74.100 1514853.0 999
  77.100 118812.0 78
  79.300 113861.5 75
  88.200 29703.0 20
  89.100 148515.0 98
  90.000 108911.0 72
  90.900 386139.0 255
  94.100 89109.0 59
  94.900 49505.0 33
  98.000 44554.5 29
  103.200 99010.0 65
  105.100 747525.5 493
  109.000 123762.5 82
  118.100 311881.5 206
  119.200 138614.0 91
  136.000 202970.5 134
//