MassBank Record: SM851751



 Domperidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM851751
RECORD_TITLE: Domperidone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8517

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$EXACT_MASS: 425.16185 CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)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$LINK: CHEMSPIDER 3039
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.750 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 424.1546 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00xr-0700900000-fbaf0980af220c88125f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.025 C7H3N2O- 2 131.0251 -0.86 133.0405 C7H5N2O- 1 133.0407 -1.91 165.994 C7H3ClN2O- 2 165.9939 0.27 167.0017 C7H4ClN2O- 2 167.0018 -0.31 190.0987 C10H12N3O- 2 190.0986 0.55 250.0752 C12H13ClN3O- 2 250.0753 -0.36 424.1549 C22H23ClN5O2- 1 424.1546 0.67 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 131.025 4334.6 18 133.0405 18253.8 79 165.994 16740.6 72 167.0017 141702.3 614 190.0987 4100.2 17 250.0752 7355.5 31 424.1549 230293.9 999 //