ACCESSION: MSBNK-Eawag-EQ01058501
RECORD_TITLE: Bisacodyl; 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 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 15 % (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$SPLASH: splash10-03di-0009000000-437b9a8d1688346ec6df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  226.0864 C14H12NO2+ 1 226.0863 0.73
  362.1387 C22H20NO4+ 1 362.1387 -0.09
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  226.0864 6142565.5 13
  362.1387 467477408 999
//
