ACCESSION: MSBNK-Eawag-EQ01058506
RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 90%; 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 10585
CH$NAME: Bisacodyl
CH$NAME: [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H19NO4
CH$EXACT_MASS: 361.1314081
CH$SMILES: CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3
CH$IUPAC: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
CH$LINK: CAS 603-50-9
CH$LINK: CHEBI 3125
CH$LINK: KEGG D00245
CH$LINK: PUBCHEM CID:2391
CH$LINK: INCHIKEY KHOITXIGCFIULA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2299
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
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 6.583 min
MS$FOCUSED_ION: BASE_PEAK 362.1387
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1387
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 3.15.1.1
PK$SPLASH: splash10-001i-0900000000-f73521b56a2c6554fd95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  154.0652 C11H8N+ 1 154.0651 0.76
  155.0728 C11H9N+ 1 155.073 -0.88
  156.0808 C11H10N+ 1 156.0808 0.13
  166.0651 C12H8N+ 1 166.0651 0.13
  167.0729 C12H9N+ 1 167.073 -0.39
  183.0677 C12H9NO+ 1 183.0679 -0.63
  184.0756 C12H10NO+ 1 184.0757 -0.52
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  154.0652 5983638 50
  155.0728 2937665.8 24
  156.0808 13513466 114
  166.0651 5860347 49
  167.0729 96297688 817
  183.0677 99189184 842
  184.0756 117661880 999
//
