ACCESSION: MSBNK-Eawag-EQ01058508
RECORD_TITLE: Bisacodyl; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0uxr-0900000000-9c2bcccfd21487a89ca9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.56
  89.0388 C7H5+ 1 89.0386 1.95
  96.0446 C5H6NO+ 1 96.0444 2.01
  115.0544 C9H7+ 1 115.0542 1.38
  127.0541 C10H7+ 1 127.0542 -0.61
  128.0497 C9H6N+ 1 128.0495 1.78
  128.0623 C10H8+ 1 128.0621 2.24
  139.0542 C11H7+ 1 139.0542 -0.2
  140.0496 C10H6N+ 1 140.0495 0.73
  140.0624 C11H8+ 1 140.0621 2.57
  145.0649 C10H9O+ 1 145.0648 0.94
  154.0651 C11H8N+ 1 154.0651 0.07
  155.0733 C11H9N+ 1 155.073 2.56
  166.0652 C12H8N+ 1 166.0651 0.5
  167.0729 C12H9N+ 1 167.073 -0.3
  182.0599 C12H8NO+ 1 182.06 -0.84
  183.0678 C12H9NO+ 1 183.0679 -0.55
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0385 1029131.4 13
  89.0388 1709433 22
  96.0446 1205209 16
  115.0544 2586034.5 34
  127.0541 3489584.2 46
  128.0497 2640531 35
  128.0623 5782129 77
  139.0542 13606196 181
  140.0496 5687294.5 75
  140.0624 3412923.8 45
  145.0649 2235965 29
  154.0651 74989096 999
  155.0733 4098690.2 54
  166.0652 27916666 371
  167.0729 41666640 555
  182.0599 14834365 197
  183.0678 20464462 272
//
