ACCESSION: MSBNK-Athens_Univ-AU241159
RECORD_TITLE: Tetradecylsulfate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2411

CH$NAME: Tetradecylsulfate
CH$NAME: 1-Tetradecanol, hydrogen sulfate
CH$NAME: tetradecyl hydrogen sulfate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₃₀O₄S
CH$EXACT_MASS: 294.1864804
CH$SMILES: CCCCCCCCCCCCCCOS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
CH$LINK: CAS 4754-44-3
CH$LINK: PUBCHEM CID:5248
CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5058
CH$LINK: COMPTOX DTXSID8041292

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.641 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 293.1784
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1792
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$SPLASH: splash10-0006-0090000000-db93b96a053a9e276d3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  293.1788 C14H29O4S- 1 293.1792 -1.22
  294.1838 C13[13]CH29O4S- 1 294.182 6.05
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  293.1788 4540 999
  294.1838 832 183
//