ACCESSION: MSBNK-Athens_Univ-AU231162
RECORD_TITLE: Dimethyl-5-sulfoisophthalate; LC-ESI-QTOF; MS2; CE: Ramp 22.9-34.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.9-34.4 eV
AC$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 4.524 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.013
MS$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$SPLASH: splash10-00di-0190000000-45b12f9f54c4f4f88629
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9565 O3S- 1 79.9574 -11.11
  135.0105 C4H7O3S- 2 135.0121 -12.42
  150.0322 C8H6O3- 1 150.0322 -0.51
  153.018 C7H5O4- 1 153.0193 -8.81
  166.0277 C8H6O4- 1 166.0272 3.02
  209.045 C10H9O5- 1 209.0455 -2.7
  210.0514 C9[13]CH9O5- 1 210.0484 14.28
  213.9948 C8H6O5S- 1 213.9941 3.15
  245.9821 C8H6O7S- 1 245.984 -7.74
  273.0066 C10H9O7S- 1 273.0074 -3.01
  274.0108 C9[13]CH9O7S- 1 274.0103 2.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.9565 896 132
  135.0105 868 128
  150.0322 612 90
  153.018 384 56
  166.0277 396 58
  209.045 2108 311
  210.0514 332 49
  213.9948 460 67
  245.9821 1028 151
  273.0066 6760 999
  274.0108 712 105
//