ACCESSION: MSBNK-Eawag-EQ367908
RECORD_TITLE: Droperidol; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-00fr-9800000000-4462513b0f99ffd6ce93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.02
57.0135 C3H2F+ 1 57.0135 -0.78
59.0291 C3H4F+ 1 59.0292 -0.76
63.0229 C5H3+ 2 63.0229 -0.1
65.0386 C5H5+ 2 65.0386 -0.1
69.0135 C4H2F+ 1 69.0135 -0.65
69.0334 C4H5O+ 1 69.0335 -1.32
71.0291 C4H4F+ 1 71.0292 -0.21
73.0084 C3H2FO+ 1 73.0084 -0.13
74.0151 C6H2+ 2 74.0151 -0.29
75.0229 CH2FN3+ 2 75.0227 1.91
77.0386 C6H5+ 2 77.0386 -0.09
79.0178 C5H3O+ 2 79.0178 -0.39
80.0494 C5H6N+ 1 80.0495 -1.57
83.0291 C5H4F+ 1 83.0292 -0.18
89.0386 C7H5+ 2 89.0386 0.26
91.0542 C7H7+ 2 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.17
93.0335 C6H5O+ 2 93.0335 0.2
95.0291 C6H4F+ 1 95.0292 -0.16
99.0241 C5H4FO+ 1 99.0241 0.11
103.0543 C8H7+ 2 103.0542 1.2
105.0449 C6H5N2+ 1 105.0447 1.29
109.0449 C7H6F+ 1 109.0448 0.51
111.0442 C6H7O2+ 2 111.0441 0.94
112.0319 C6H5FO+ 1 112.0319 -0.22
113.0397 C6H6FO+ 1 113.0397 -0.17
115.0543 C9H7+ 2 115.0542 0.55
123.0242 C7H4FO+ 1 123.0241 0.98
123.0353 C6H4FN2+ 1 123.0353 -0.35
124.0324 C7H5FO+ 1 124.0319 4.48
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0652 C9H8N+ 1 130.0651 0.8
146.0526 C10H7F+ 1 146.0526 -0.2
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 1248486.8 19
51.0229 802877.7 12
53.0022 2327375.5 36
53.0386 136354 2
55.0178 116243.8 1
57.0135 151297.2 2
59.0291 112630.7 1
63.0229 135399.9 2
65.0386 878742.7 13
69.0135 951990.2 14
69.0334 88733.5 1
71.0291 4472698.5 70
73.0084 233231.8 3
74.0151 10022951 157
75.0229 62475248 982
77.0386 106306.4 1
79.0178 1455260.5 22
80.0494 220428.4 3
83.0291 630226.6 9
89.0386 124639.6 1
91.0542 122395.1 1
92.0495 130179.9 2
93.0335 797472.2 12
95.0291 13954434 219
99.0241 739384.1 11
103.0543 110874.4 1
105.0449 155277.5 2
109.0449 752600.9 11
111.0442 387983 6
112.0319 185196.4 2
113.0397 24245896 381
115.0543 119738.8 1
123.0242 8917977 140
123.0353 63550364 999
124.0324 421451.1 6
129.0446 162426.2 2
130.0652 170528.1 2
146.0526 464124.2 7
//
