MassBank Record: MSBNK-Keio_Univ-KO002533
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
//