MassBank Record: MSBNK-Keio_Univ-KO002875
ACCESSION: MSBNK-Keio_Univ-KO002875
RECORD_TITLE: L-Ethionine; 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014j-4900000000-6b336dcddda504823f07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
44.900 84158.5 26
55.000 84158.5 26
56.300 1212872.5 370
58.900 64356.5 20
62.900 64356.5 20
68.900 574258.0 175
70.200 34653.5 11
71.200 118812.0 36
72.900 420792.5 128
73.800 683169.0 208
74.800 2099012.0 640
78.000 19802.0 6
83.000 64356.5 20
84.100 183168.5 56
84.800 257426.0 78
87.100 173267.5 53
87.400 44554.5 14
91.300 59406.0 18
99.600 54455.5 17
101.200 534654.0 163
102.000 1707922.5 521
105.300 44554.5 14
111.200 366337.0 112
115.100 1405942.0 429
118.200 3257429.0 993
118.900 797030.5 243
129.300 252475.5 77
147.200 3277231.0 999
164.300 366337.0 112
//