ACCESSION: MSBNK-UFZ-WANA214903B085PH
RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Domperidone
CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₄ClN₅O₂
CH$EXACT_MASS: 425.161852688
CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
CH$LINK: CAS 57808-66-9
CH$LINK: CHEBI 31515
CH$LINK: KEGG D01745
CH$LINK: PUBCHEM CID:3151
CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3039
CH$LINK: COMPTOX DTXSID1045116

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.609 min

MS$FOCUSED_ION: BASE_PEAK 426.1707
MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20958426
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 3.11.2

PK$SPLASH: splash10-004i-0000900000-93e2120cdc06e93f7cbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  175.0866 C10H11N2O+ 2 175.0866 0.07
  426.1688 C22H25ClN5O2+ 1 426.1691 -0.69
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  175.0866 61722.3 71
  426.1688 863379.4 999
//