ACCESSION: MSBNK-Eawag-EQ01151306
RECORD_TITLE: Desacetylbisacodyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11513

CH$NAME: Desacetylbisacodyl
CH$NAME: Deacetylbisacodyl
CH$NAME: 4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅NO₂
CH$EXACT_MASS: 277.1102787
CH$SMILES: C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
CH$LINK: PUBCHEM CID:69046
CH$LINK: INCHIKEY LJROKJGQSPMTKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62268

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$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 3.446 min

MS$FOCUSED_ION: BASE_PEAK 278.117
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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

PK$SPLASH: splash10-00lr-0900000000-4f8fa772fbdb426fdbed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.034 C5H4N+ 1 78.0338 2.71
  96.0443 C5H6NO+ 1 96.0444 -0.71
  117.057 C8H7N+ 1 117.0573 -2.61
  128.0615 C10H8+ 1 128.0621 -4.28
  129.0699 C10H9+ 1 129.0699 0.39
  139.0543 C11H7+ 1 139.0542 0.64
  140.0499 C10H6N+ 1 140.0495 3.28
  141.0568 C10H7N+ 1 141.0573 -3.65
  154.0651 C11H8N+ 1 154.0651 0
  155.0731 C11H9N+ 1 155.073 1.19
  156.0807 C11H10N+ 1 156.0808 -0.36
  166.0648 C12H8N+ 1 166.0651 -1.85
  167.0729 C12H9N+ 1 167.073 -0.55
  182.0595 C12H8NO+ 1 182.06 -2.8
  183.0678 C12H9NO+ 1 183.0679 -0.44
  184.0757 C12H10NO+ 1 184.0757 -0.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.034 572887.4 10
  96.0443 477041.8 8
  117.057 384454.9 6
  128.0615 519312 9
  129.0699 1291857.4 23
  139.0543 766770.6 13
  140.0499 491888.6 8
  141.0568 324051.8 5
  154.0651 5428140.5 98
  155.0731 2156548 39
  156.0807 5649144 102
  166.0648 3026159 54
  167.0729 52799424 957
  182.0595 1000044.5 18
  183.0678 55064848 999
  184.0757 23149814 419
//