ACCESSION: MSBNK-UFZ-WANA214925AF82PH
RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.596 min

MS$FOCUSED_ION: BASE_PEAK 426.1705
MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31113170
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$SPLASH: splash10-00kb-0900000000-d7d1e3031e6ab9b49750
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.79
  70.065 C4H8N+ 1 70.0651 -1.95
  84.0809 C5H10N+ 1 84.0808 0.94
  92.0495 C6H6N+ 1 92.0495 0.12
  98.0965 C6H12N+ 1 98.0964 1.23
  119.0604 C7H7N2+ 1 119.0604 0.55
  120.0574 C5H11ClN+ 2 120.0575 -0.82
  120.0637 C2H8N4O2+ 1 120.0642 -3.57
  130.0652 C9H8N+ 1 130.0651 0.29
  132.0683 C8H8N2+ 1 132.0682 0.78
  133.076 C8H9N2+ 1 133.076 -0.37
  134.0476 C7H6N2O+ 2 134.0475 0.73
  147.0554 C8H7N2O+ 2 147.0553 0.81
  148.0524 C6H11ClNO+ 2 148.0524 0.11
  160.0633 C6H11ClN3+ 2 160.0636 -2.19
  169.0164 C7H6ClN2O+ 2 169.0163 0.33
  171.0554 C10H7N2O+ 2 171.0553 0.39
  175.0867 C10H11N2O+ 2 175.0866 0.47
  207.0321 C10H8ClN2O+ 2 207.032 0.65
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  67.0541 6068 3
  70.065 5295.4 2
  84.0809 5514.3 2
  92.0495 30280.2 15
  98.0965 7904 4
  119.0604 1608000.8 845
  120.0574 6627.1 3
  120.0637 78065 41
  130.0652 3332.2 1
  132.0683 18370 9
  133.076 5723.1 3
  134.0476 77823.7 40
  147.0554 1900645.2 999
  148.0524 6589.9 3
  160.0633 7322.6 3
  169.0164 5303.4 2
  171.0554 27877.3 14
  175.0867 157719.7 82
  207.0321 8998.1 4
//