ACCESSION: MSBNK-Eawag-EQ01151307
RECORD_TITLE: Desacetylbisacodyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0gc0-0900000000-cf4c60812dfdb6188e8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.62
  96.0443 C5H6NO+ 1 96.0444 -0.71
  115.0537 C9H7+ 1 115.0542 -4.78
  117.0574 C8H7N+ 1 117.0573 1.11
  127.0548 C10H7+ 1 127.0542 4.67
  128.0619 C10H8+ 1 128.0621 -1.54
  129.057 C9H7N+ 1 129.0573 -2.55
  139.0544 C11H7+ 1 139.0542 1.3
  140.0496 C10H6N+ 1 140.0495 0.67
  140.0622 C11H8+ 1 140.0621 1.08
  141.0573 C10H7N+ 1 141.0573 -0.29
  154.065 C11H8N+ 1 154.0651 -0.7
  155.0731 C11H9N+ 1 155.073 0.9
  156.0809 C11H10N+ 1 156.0808 0.52
  165.0572 C12H7N+ 1 165.0573 -0.49
  166.065 C12H8N+ 1 166.0651 -1.02
  167.0729 C12H9N+ 1 167.073 -0.46
  182.0601 C12H8NO+ 1 182.06 0.39
  183.0678 C12H9NO+ 1 183.0679 -0.44
  184.0754 C12H10NO+ 1 184.0757 -1.5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  78.0338 896622.4 24
  96.0443 273493.4 7
  115.0537 349857.7 9
  117.0574 1100679.9 29
  127.0548 356060.4 9
  128.0619 2517458 68
  129.057 780914.4 21
  139.0544 2514881.5 67
  140.0496 1679240.8 45
  140.0622 925519.2 25
  141.0573 943890.8 25
  154.065 25177276 680
  155.0731 3926090 106
  156.0809 1170562.5 31
  165.0572 843711.4 22
  166.065 7089256.5 191
  167.0729 36977792 999
  182.0601 5895308.5 159
  183.0678 28332326 765
  184.0754 723186.7 19
//