ACCESSION: MSBNK-Eawag-EQ367907
RECORD_TITLE: Droperidol; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-2900000000-9a55a536e908d6236924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.55
55.0178 C3H3O+ 1 55.0178 -0.38
65.0386 C5H5+ 2 65.0386 -0.25
69.0134 C4H2F+ 1 69.0135 -1.08
69.0336 C4H5O+ 1 69.0335 0.85
71.0292 C4H4F+ 1 71.0292 -0.07
73.0084 C3H2FO+ 1 73.0084 -0.13
74.0151 C6H2+ 2 74.0151 -0.56
75.0229 CH2FN3+ 2 75.0227 2.18
79.0178 C5H3O+ 2 79.0178 -0.39
83.0291 C5H4F+ 1 83.0292 -0.18
91.0543 C7H7+ 2 91.0542 0.59
92.0497 C6H6N+ 1 92.0495 2
93.0335 C6H5O+ 2 93.0335 0.42
95.0292 C6H4F+ 1 95.0292 0.06
99.0241 C5H4FO+ 1 99.0241 0.11
103.0542 C8H7+ 2 103.0542 -0.65
105.0447 C6H5N2+ 1 105.0447 -0.33
109.0448 C7H6F+ 1 109.0448 0.41
111.0442 C6H7O2+ 2 111.0441 0.94
112.0319 C6H5FO+ 1 112.0319 0.5
113.0397 C6H6FO+ 1 113.0397 0
115.0544 C9H7+ 2 115.0542 1.77
117.0572 C8H7N+ 1 117.0573 -0.52
119.0607 C7H7N2+ 1 119.0604 2.4
123.0242 C7H4FO+ 1 123.0241 0.74
123.0352 C6H4FN2+ 1 123.0353 -0.84
124.0324 C7H5FO+ 1 124.0319 3.83
127.0543 C10H7+ 2 127.0542 0.5
129.0446 C8H5N2+ 1 129.0447 -0.97
130.0527 C8H6N2+ 1 130.0525 1.16
130.065 C9H8N+ 1 130.0651 -0.81
143.0605 C9H7N2+ 1 143.0604 0.95
144.0808 C10H10N+ 1 144.0808 -0.04
146.0526 C10H7F+ 1 146.0526 -0.27
155.0605 C10H7N2+ 1 155.0604 1
171.0553 C10H7N2O+ 1 171.0553 0.3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 1355611.5 16
51.023 1149179.9 14
53.0022 662772.8 8
55.0178 206641 2
65.0386 417140.3 5
69.0134 210631.7 2
69.0336 127333.2 1
71.0292 5465022.5 67
73.0084 334515.8 4
74.0151 1816897.6 22
75.0229 16722498 206
79.0178 1833626 22
83.0291 297286.8 3
91.0543 95750.3 1
92.0497 211535.7 2
93.0335 1218152.9 15
95.0292 8555420 105
99.0241 1047294.1 12
103.0542 106675.8 1
105.0447 110484 1
109.0448 1218350.5 15
111.0442 351136.2 4
112.0319 173129.5 2
113.0397 28665762 353
115.0544 149819.9 1
117.0572 129434.7 1
119.0607 111902.2 1
123.0242 58949508 726
123.0352 81095336 999
124.0324 704286.6 8
127.0543 116643.7 1
129.0446 118691.8 1
130.0527 95000.7 1
130.065 230442.7 2
143.0605 151693.2 1
144.0808 203533 2
146.0526 417323.9 5
155.0605 136031.2 1
171.0553 374251.8 4
//
