ACCESSION: MSBNK-UFZ-WANA2149213166PH
RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-3528248dd0036077b308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.79
  84.0808 C5H10N+ 1 84.0808 0.21
  96.0808 C6H10N+ 1 96.0808 -0.08
  98.0964 C6H12N+ 1 98.0964 0.22
  119.0604 C7H7N2+ 1 119.0604 0.42
  120.0575 C5H11ClN+ 2 120.0575 0.77
  120.0638 C2H8N4O2+ 1 120.0642 -3.19
  122.0968 C8H12N+ 1 122.0964 2.89
  124.1121 C8H14N+ 1 124.1121 0.01
  132.0682 C8H8N2+ 1 132.0682 -0.15
  133.0759 C8H9N2+ 1 133.076 -0.72
  134.0476 C7H6N2O+ 2 134.0475 0.84
  135.0554 C7H7N2O+ 2 135.0553 1.06
  147.0554 C8H7N2O+ 2 147.0553 0.81
  148.0528 C6H11ClNO+ 1 148.0524 2.89
  160.064 C6H11ClN3+ 1 160.0636 2.76
  169.0161 C7H6ClN2O+ 2 169.0163 -1.38
  171.0549 C10H7N2O+ 1 171.0553 -2.38
  172.063 C10H8N2O+ 2 172.0631 -0.94
  175.0867 C10H11N2O+ 2 175.0866 0.65
  207.0321 C10H8ClN2O+ 2 207.032 0.72
  221.0474 C11H10ClN2O+ 3 221.0476 -1.1
  235.0636 C12H12ClN2O+ 2 235.0633 1.45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.0541 14717 1
  84.0808 54950.8 6
  96.0808 9098.1 1
  98.0964 69574.2 7
  119.0604 1692292.8 193
  120.0575 10703.6 1
  120.0638 91188.7 10
  122.0968 15577.8 1
  124.1121 15001.1 1
  132.0682 18727.8 2
  133.0759 17652.2 2
  134.0476 90924.4 10
  135.0554 22819.2 2
  147.0554 8716325 999
  148.0528 38068.8 4
  160.064 9609.9 1
  169.0161 10689.2 1
  171.0549 30285.8 3
  172.063 38279.8 4
  175.0867 3113441.2 356
  207.0321 91636.9 10
  221.0474 15698.6 1
  235.0636 25734.7 2
//