ACCESSION: MSBNK-Eawag-EQ01151305
RECORD_TITLE: Desacetylbisacodyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-b0861a114bef7f190a57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0337 C5H4N+ 1 78.0338 -2.09
  129.0698 C10H9+ 1 129.0699 -0.32
  154.0651 C11H8N+ 1 154.0651 -0.4
  155.0727 C11H9N+ 1 155.073 -1.86
  156.0808 C11H10N+ 1 156.0808 -0.07
  166.0649 C12H8N+ 1 166.0651 -1.39
  167.0729 C12H9N+ 1 167.073 -0.55
  183.0678 C12H9NO+ 1 183.0679 -0.27
  184.0756 C12H10NO+ 1 184.0757 -0.26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  78.0337 322487 4
  129.0698 1243594.1 17
  154.0651 1523671.4 21
  155.0727 736545.6 10
  156.0808 5970302.5 82
  166.0649 3065552.8 42
  167.0729 41387152 575
  183.0678 41032000 570
  184.0756 71891712 999
//