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MassBank Record: KO002876

L-Ethionine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
  46.600 29703.0 10
  54.900 242574.5 80
  56.300 1306932.0 431
  59.000 133663.5 44
  61.300 34653.5 11
  66.900 89109.0 29
  69.000 331683.5 109
  71.000 59406.0 20
  73.300 490099.5 162
  74.200 886139.5 292
  75.200 3029706.0 999
  83.900 118812.0 39
  85.000 118812.0 39
  87.100 212871.5 70
  90.800 178218.0 59
  98.800 24752.5 8
  101.000 232673.5 77
  101.900 356436.0 118
  102.900 118812.0 39
  110.800 14851.5 5
  115.100 202970.5 67
  116.900 24752.5 8
  117.900 118812.0 39
  119.100 544555.0 180
  128.800 59406.0 20
  130.800 19802.0 7
  135.900 9901.0 3
  146.800 242574.5 80
//

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