MassBank Record: KO001423

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Methyl sulfate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001423
RECORD_TITLE: Methyl sulfate; 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 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 20 V

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

PK$SPLASH: splash10-03di-4900000000-7007ebd6299606e2f445
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  31.000 103960.5 1
  44.800 103960.5 1
  46.200 430693.5 3
  46.800 24752.5 1
  58.400 24752.5 1
  59.200 4752480.0 28
  60.300 980199.0 6
  61.100 7000007.0 42
  61.900 39604.0 1
  67.100 24752.5 1
  75.000 4366341.0 26
  80.000 42896082.5 255
  81.000 6079214.0 36
  93.000 99010.0 1
  96.000 12163378.5 72
  96.900 163366.5 1
  110.200 376238.0 2
  111.100 167950663.0 999
//