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MassBank Record: KO001424

Methyl sulfate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001424
RECORD_TITLE: Methyl sulfate; 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 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 30 V

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

PK$SPLASH: splash10-001i-9100000000-a0c56731ddabe136082d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  31.000 108911.0 1
  32.000 14851.5 1
  42.100 49505.0 1
  45.000 74257.5 1
  45.800 118812.0 1
  59.100 1386140.0 16
  59.900 247525.0 3
  61.000 1752477.0 20
  63.700 24752.5 1
  75.300 232673.5 3
  80.100 85777313.5 999
  81.100 4841589.0 56
  92.800 44554.5 1
  94.500 34653.5 1
  96.100 20297050.0 236
  96.800 381188.5 4
  110.200 89109.0 1
  111.100 20277248.0 236
//

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