ACCESSION: MSBNK-Eawag-EQ00375251
RECORD_TITLE: Octyl beta-D-glucopyranoside; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3752
CH$NAME: Octyl beta-D-glucopyranoside
CH$NAME: Octyl glucoside
CH$NAME: 2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O6
CH$EXACT_MASS: 292.1885886
CH$SMILES: CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3
CH$LINK: CAS 4742-80-7
CH$LINK: PUBCHEM CID:548230
CH$LINK: INCHIKEY HEGSGKPQLMEBJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 477138
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.852 min
MS$FOCUSED_ION: BASE_PEAK 337.1869
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 623490.18
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0w90-5900000000-01e7945b455253dd668b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.24
  71.0139 C3H3O2- 1 71.0139 0.37
  73.0295 C3H5O2- 1 73.0295 -0.44
  85.0296 C4H5O2- 1 85.0295 1.36
  99.009 C4H3O3- 1 99.0088 2.56
  101.0245 C4H5O3- 1 101.0244 0.56
  113.0245 C5H5O3- 1 113.0244 0.35
  161.0455 C6H9O5- 1 161.0455 -0.43
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.0138 20429.4 161
  71.0139 56838.5 449
  73.0295 31988.1 253
  85.0296 28712.8 227
  99.009 14231.7 112
  101.0245 126293.4 999
  113.0245 55488.7 438
  161.0455 67236.2 531
//
