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MassBank Record: MSBNK-Athens_Univ-AU249704

Dicyclohexyl sulfosuccinate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU249704
RECORD_TITLE: Dicyclohexyl sulfosuccinate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 14.231 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$FOCUSED_ION: BASE_PEAK 143.0533
MS$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$SPLASH: splash10-0002-0910000000-8b971d7b71c2f765cf51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.026 C7H5O2+ 1 121.0284 -20.29
  149.0219 C8H5O3+ 1 149.0233 -9.59
  150.0263 C7[13]CH5O3+ 1 150.0272 -6.46
  239.0773 C12H15O3S+ 1 239.0736 15.24
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.026 376 108
  149.0219 3476 999
  150.0263 488 140
  239.0773 496 142
//

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