ACCESSION: MSBNK-Eawag-EQ367909
RECORD_TITLE: Droperidol; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-00b9-9200000000-b61d87593ee28d4b283e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.25
57.0135 C3H2F+ 1 57.0135 -0.08
59.0292 C3H4F+ 1 59.0292 0.09
63.0229 C5H3+ 2 63.0229 -0.42
65.0386 C5H5+ 2 65.0386 0.21
68.0057 C4HF+ 1 68.0057 -0.14
69.0135 C4H2F+ 1 69.0135 -0.21
71.0292 C4H4F+ 1 71.0292 -0.07
73.0084 C3H2FO+ 1 73.0084 0.28
74.0151 C6H2+ 2 74.0151 -0.16
75.0229 CH2FN3+ 2 75.0227 1.91
77.0386 C6H5+ 2 77.0386 -0.35
79.0178 C5H3O+ 2 79.0178 -0.39
80.0494 C5H6N+ 1 80.0495 -1.19
83.0291 C5H4F+ 1 83.0292 -0.42
89.0023 C6HO+ 2 89.0022 0.66
89.0385 C7H5+ 2 89.0386 -0.41
93.0335 C6H5O+ 2 93.0335 0.09
95.0292 C6H4F+ 1 95.0292 0.16
96.037 C6H5F+ 1 96.037 0.21
99.0242 C5H4FO+ 1 99.0241 1.12
105.0448 C6H5N2+ 1 105.0447 0.81
109.045 C7H6F+ 1 109.0448 1.42
111.0442 C6H7O2+ 2 111.0441 0.85
113.0397 C6H6FO+ 1 113.0397 0
115.0543 C9H7+ 2 115.0542 0.9
116.0495 C8H6N+ 1 116.0495 0.47
120.0369 C8H5F+ 1 120.037 -0.33
123.0353 C6H4FN2+ 1 123.0353 -0.02
124.0323 C7H5FO+ 1 124.0319 3.27
129.0447 C8H5N2+ 1 129.0447 -0.19
146.0526 C10H7F+ 1 146.0526 0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 628603.6 6
51.023 480161.5 5
53.0022 2129487 23
53.0386 130472.4 1
57.0135 317931.1 3
59.0292 168330.9 1
63.0229 315185.1 3
65.0386 783806.9 8
68.0057 138348.8 1
69.0135 3048958.5 33
71.0292 1910146.8 21
73.0084 133539.4 1
74.0151 30760248 341
75.0229 90101544 999
77.0386 134712 1
79.0178 580640.3 6
80.0494 154891.1 1
83.0291 533151.1 5
89.0023 266511.6 2
89.0385 234509.2 2
93.0335 260182.4 2
95.0292 8854742 98
96.037 150197.1 1
99.0242 278831 3
105.0448 133813 1
109.045 210015.6 2
111.0442 134422.3 1
113.0397 10178294 112
115.0543 101062.9 1
116.0495 93533.3 1
120.0369 242953.5 2
123.0353 24467092 271
124.0323 199550.1 2
129.0447 105060.3 1
146.0526 240852.3 2
//
