ACCESSION: MSBNK-UFZ-WANA2149237762PH
RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-89b0efbe1057e805d00c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.27
  70.065 C4H8N+ 1 70.0651 -1.52
  84.0808 C5H10N+ 1 84.0808 -0.06
  92.0495 C6H6N+ 1 92.0495 0.29
  96.0807 C6H10N+ 1 96.0808 -0.48
  98.0965 C6H12N+ 1 98.0964 0.45
  119.0604 C7H7N2+ 1 119.0604 0.1
  120.0575 C5H11ClN+ 2 120.0575 0.26
  120.0636 C2H8N4O2+ 1 120.0642 -4.46
  122.0968 C8H12N+ 1 122.0964 3.01
  124.1124 C8H14N+ 1 124.1121 2.53
  130.0655 C9H8N+ 1 130.0651 3.11
  132.0683 C8H8N2+ 1 132.0682 1.01
  133.0759 C8H9N2+ 1 133.076 -0.83
  134.0475 C7H6N2O+ 2 134.0475 0.39
  135.0552 C7H7N2O+ 2 135.0553 -0.41
  147.0553 C8H7N2O+ 2 147.0553 0.39
  148.0519 C6H11ClNO+ 2 148.0524 -3.39
  160.0631 C6H11ClN3+ 2 160.0636 -2.96
  171.0553 C10H7N2O+ 2 171.0553 0.3
  172.0632 C10H8N2O+ 2 172.0631 0.74
  175.0866 C10H11N2O+ 2 175.0866 0.21
  207.0322 C10H8ClN2O+ 2 207.032 1.31
  221.0476 C11H10ClN2O+ 2 221.0476 0.08
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.054 10271.5 1
  70.065 9625.6 1
  84.0808 25033.8 4
  92.0495 17668.3 3
  96.0807 6592.2 1
  98.0965 31097.9 5
  119.0604 2305127.5 415
  120.0575 9239.6 1
  120.0636 101361 18
  122.0968 8644.6 1
  124.1124 13404.7 2
  130.0655 6717 1
  132.0683 19889.8 3
  133.0759 11478.3 2
  134.0475 133884.1 24
  135.0552 23778.5 4
  147.0553 5537383.5 999
  148.0519 16925.7 3
  160.0631 12878 2
  171.0553 47894.4 8
  172.0632 32594.4 5
  175.0866 906860.4 163
  207.0322 31173.4 5
  221.0476 12520.5 2
//