ACCESSION: MSBNK-CASMI_2016-SM851701
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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
3039
CH$LINK: COMPTOX
DTXSID1045116
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 7.663 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 426.1686
MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691
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$SPLASH: splash10-004i-0900300000-877326ac38180c1229cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 0.4
98.0965 C6H12N+ 1 98.0964 0.67
119.0604 C7H7N2+ 1 119.0604 0.01
124.1121 C8H14N+ 1 124.1121 0.58
134.0474 C7H6N2O+ 2 134.0475 -0.6
147.0552 C8H7N2O+ 2 147.0553 -0.38
172.063 C10H8N2O+ 2 172.0631 -0.47
175.0866 C10H11N2O+ 2 175.0866 0.12
207.032 C10H8ClN2O+ 2 207.032 0.06
235.0634 C12H12ClN2O+ 2 235.0633 0.48
252.0898 C12H15ClN3O+ 2 252.0898 -0.25
256.1447 C15H18N3O+ 3 256.1444 0.89
258.1601 C15H20N3O+ 2 258.1601 -0.02
292.1215 C15H19ClN3O+ 3 292.1211 1.45
426.1691 C22H25ClN5O2+ 1 426.1691 0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
84.0808 437713.1 4
98.0965 356842.6 3
119.0604 7202980.5 78
124.1121 274406 3
134.0474 236227.5 2
147.0552 58768240 643
172.063 182672.6 1
175.0866 91271344 999
207.032 515000.2 5
235.0634 846606.3 9
252.0898 1116654.4 12
256.1447 184081.7 2
258.1601 377544.5 4
292.1215 227619.5 2
426.1691 65904464 721
//
