MassBank Record: MSBNK-Keio_Univ-KO002535
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
//