ACCESSION: MSBNK-Athens_Univ-AU249706
RECORD_TITLE: Dicyclohexyl sulfosuccinate; LC-ESI-QTOF; MS2; CE: Ramp 22,9-34.3 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 2497

CH$NAME: Dicyclohexyl sulfosuccinate
CH$NAME: Dicyclohexyl sulfosuccinic acid
CH$NAME: 1,4-dicyclohexyloxy-1,4-dioxobutane-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₆O₇S
CH$EXACT_MASS: 362.1399242
CH$SMILES: OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1
CH$IUPAC: InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)
CH$LINK: CAS 137361-04-7
CH$LINK: PUBCHEM CID:90918
CH$LINK: INCHIKEY QPSVFNQMURAADJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82099
CH$LINK: COMPTOX DTXSID3047213

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22,9-34.3 eV
AC$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 14.249 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 83.0213
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1472
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-1910000000-8a9d759b1683b1777ff8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -5.05
  149.022 C8H5O3+ 1 149.0233 -8.66
  150.0246 C7[13]CH5O3+ 1 150.0272 -17.6
  151.0967 C6H15O4+ 2 151.0965 1.27
  237.0768 C12H13O5+ 3 237.0757 4.33
  238.081 C16H14S+ 3 238.0811 -0.33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0696 736 180
  149.022 4072 999
  150.0246 356 87
  151.0967 412 101
  237.0768 396 97
  238.081 384 94
//