ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006698
RECORD_TITLE: 2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL METHYL ETHER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 2-METHYLSULFONYLMETHYL-3,4,5-TRIHYDROXYBENZYL METHYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄O₆S
CH$EXACT_MASS: 262.05111
CH$SMILES: COCc(c1)c(CS(C)(=O)=O)c(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C10H14O6S/c1-16-4-6-3-8(11)10(13)9(12)7(6)5-17(2,14)15/h3,11-13H,4-5H2,1-2H3
CH$LINK: INCHIKEY XUKVXIFSYPSVIJ-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS AMMONIA

PK$SPLASH: splash10-0002-9110000000-f256d8a202badc8df981
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  52 6 60
  98 99.99 999
  99 1.5 15
  100 0.4 4
  115 16 160
  262 5 50
  278 3 30
  279 1.55 16
  280 3.5 35
//