MassBank Record: MSBNK-Keio_Univ-KO002877
ACCESSION: MSBNK-Keio_Univ-KO002877
RECORD_TITLE: L-Ethionine; 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 E056
CH$NAME: Ethionine
CH$NAME: L-Ethionine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2S
CH$EXACT_MASS: 163.06670
CH$SMILES: CCSCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS
13073-35-3
CH$LINK: KEGG
C11227
CH$LINK: NIKKAJI
J9.260F
CH$LINK: PUBCHEM
SID:13406
CH$LINK: INCHIKEY
GGLZPLKKBSSKCX-YFKPBYRVSA-N
CH$LINK: COMPTOX
DTXSID5020578
AC$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$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fr-9000000000-3aff3a405c0fa828fa15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
40.900 64356.5 46
44.900 79208.0 56
46.200 54455.5 39
55.100 188119.0 133
56.200 886139.5 627
57.300 54455.5 39
59.000 113861.5 81
65.000 59406.0 42
66.800 34653.5 25
69.200 69307.0 49
72.800 202970.5 144
73.900 257426.0 182
74.900 1410892.5 999
77.100 44554.5 32
84.300 64356.5 46
84.700 39604.0 28
91.000 207921.0 147
92.400 44554.5 32
102.800 64356.5 46
119.400 227723.0 161
128.800 34653.5 25
//
system version 2.2.8-SNAPSHOT