ACCESSION: MSBNK-Eawag-EQ367906
RECORD_TITLE: Droperidol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3679
CH$NAME: Droperidol
CH$NAME: 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H22FN3O2
CH$EXACT_MASS: 379.16961
CH$SMILES: C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
CH$IUPAC: InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
CH$LINK: CAS
548-73-2
CH$LINK: CHEBI
4717
CH$LINK: PUBCHEM
CID:3168
CH$LINK: INCHIKEY
RMEDXOLNCUSCGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3056
CH$LINK: COMPTOX
DTXSID6022973
AC$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 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 380.176
MS$FOCUSED_ION: PRECURSOR_M/Z 380.1769
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0900000000-be69940105e80f5ab869
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.52
71.0291 C4H4F+ 1 71.0292 -0.35
74.015 CHFN3+ 2 74.0149 1.19
75.0228 CH2FN3+ 2 75.0227 1.38
79.0178 C5H3O+ 2 79.0178 -0.01
93.0335 C6H5O+ 2 93.0335 0.09
95.0291 C6H4F+ 1 95.0292 -0.89
99.0241 C5H4FO+ 1 99.0241 -0.09
109.0448 C7H6F+ 1 109.0448 -0.14
113.0397 C6H6FO+ 1 113.0397 0
123.0241 C7H4FO+ 1 123.0241 -0.16
123.035 C6H4FN2+ 1 123.0353 -2.54
124.0322 C7H5FO+ 1 124.0319 2.06
130.0651 C9H8N+ 1 130.0651 -0.27
135.0548 C7H7N2O+ 1 135.0553 -3.47
144.0809 C10H10N+ 1 144.0808 0.86
165.0711 C10H10FO+ 1 165.071 0.49
171.0553 C10H7N2O+ 1 171.0553 0.12
172.0629 C10H8N2O+ 1 172.0631 -1.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0151 569502.1 3
51.0229 370841.8 2
71.0291 1746702.2 9
74.015 191615.1 1
75.0228 1801055.9 10
79.0178 648730.9 3
93.0335 448958.3 2
95.0291 2138908.5 12
99.0241 355308.5 1
109.0448 747597.8 4
113.0397 9565182 53
123.0241 178056144 999
123.035 31121888 174
124.0322 268655 1
130.0651 218287.8 1
135.0548 190714.9 1
144.0809 367471.4 2
165.0711 6245848.5 35
171.0553 309470.8 1
172.0629 230032.2 1
//
