MassBank Record: KO001423

Home Search Record Index Data Privacy Imprint

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$EXACT_MASS: 111.98303
CH$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: 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.
  31.0 103960.0 1.0
  44.8 103960.0 1.0
  46.2 430694.0 3.0
  46.8 24752.5 1.0
  58.4 24752.5 1.0
  59.2 4752480.0 28.0
  60.3 980199.0 6.0
  61.1 7000010.0 42.0
  61.9 39604.0 1.0
  67.1 24752.5 1.0
  75.0 4366340.0 26.0
  80.0 4.28961E7 255.0
  81.0 6079210.0 36.0
  93.0 99010.0 1.0
  96.0 1.21634E7 72.0
  96.9 163366.0 1.0
  110.2 376238.0 2.0
  111.1 1.67951008E8 999.0
//