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MassBank Record: KO001422

Methyl sulfate; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001422
RECORD_TITLE: Methyl sulfate; LC-ESI-QQ; MS2; CE:10 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 M062

CH$NAME: Methyl sulfate
CH$NAME: Monomethyl sulfate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: CH4O4S
CH$EXACT_MASS: 111.98303
CH$SMILES: COS(O)(=O)=O
CH$IUPAC: InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
CH$LINK: CAS 75-93-4
CH$LINK: CHEBI 17760
CH$LINK: KEGG C02704
CH$LINK: NIKKAJI J1.470B
CH$LINK: PUBCHEM SID:5667
CH$LINK: INCHIKEY JZMJDSHXVKJFKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047983

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 111
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-1900000000-414c1ece0e750e6591a3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  29.000 19802.0 1
  45.800 500000.5 1
  49.900 14851.5 1
  59.100 8871296.0 23
  60.100 1415843.0 4
  61.000 13633677.0 35
  61.700 217822.0 1
  62.800 39604.0 1
  65.200 34653.5 1
  74.900 30188149.0 78
  77.300 89109.0 1
  79.100 599010.5 2
  80.100 693070.0 2
  80.900 262376.5 1
  93.000 1232674.5 3
  96.300 410891.5 1
  97.200 282178.5 1
  111.100 387203357.5 999
//

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