MassBank Record: KO001425

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Methyl sulfate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001425
RECORD_TITLE: Methyl sulfate; 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 M062

CH$NAME: Methyl sulfate
CH$NAME: Monomethyl sulfate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: CH4O4S
CH$EXACT_MASS: 111.9830299999999994042809703387320041656494140625
CH$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: COMPTOX DTXSID2047983
CH$LINK: INCHIKEY JZMJDSHXVKJFKW-UHFFFAOYSA-N
CH$LINK: KEGG C02704
CH$LINK: NIKKAJI J1.470B
CH$LINK: PUBCHEM SID:5667

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 40 V

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

PK$SPLASH: splash10-001i-9000000000-500392655ee1e35d6aa0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  31.500 103960.5 2
  45.800 123762.5 2
  59.200 316832.0 6
  60.800 79208.0 2
  61.200 198020.0 4
  64.100 108911.0 2
  79.200 153465.5 3
  80.100 52485201.0 999
  81.100 1153466.5 22
  95.200 94059.5 2
  96.100 12910904.0 246
  97.000 410891.5 8
  111.200 1113862.5 21
//