MassBank Record: MSBNK-Keio_Univ-KO002876
ACCESSION: MSBNK-Keio_Univ-KO002876
RECORD_TITLE: L-Ethionine; 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9200000000-413c56d4128eff26336c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
41.000 44554.5 15
42.900 39604.0 13
44.700 44554.5 15
46.100 39604.0 13
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69.000 331683.5 109
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74.200 886139.5 292
75.200 3029706.0 999
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87.100 212871.5 70
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119.100 544555.0 180
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135.900 9901.0 3
146.800 242574.5 80
//