ACCESSION: MSBNK-Athens_Univ-AU231157
RECORD_TITLE: Dimethyl-5-sulfoisophthalate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2311

CH$NAME: Dimethyl-5-sulfoisophthalate
CH$NAME: 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester
CH$NAME: 3,5-bis(methoxycarbonyl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₇S
CH$EXACT_MASS: 274.0147237
CH$SMILES: COC(=O)C1=CC(=CC(=C1)C(=O)OC)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
CH$LINK: CAS 138-25-0
CH$LINK: PUBCHEM CID:67310
CH$LINK: INCHIKEY HTXMGVTWXZBZNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60642
CH$LINK: COMPTOX DTXSID9027071

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.485 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 273.0068
MS$FOCUSED_ION: PRECURSOR_M/Z 273.0074
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-00di-0090000000-7f5310de7ba62dd0af97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  209.042 C10H9O5- 1 209.0455 -16.89
  273.008 C10H9O7S- 1 273.0074 1.89
  274.0114 C9[13]CH9O7S- 1 274.0103 4.24
  275.0049 C10H9O7[34]S- 1 275.0027 8.17
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  209.042 364 15
  273.008 23524 999
  274.0114 3064 130
  275.0049 1560 66
//