MassBank Record: AU163104

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Flurazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU163104
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1631

CH$NAME: Flurazepam CH$NAME: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23ClFN3O CH$EXACT_MASS: 387.1513683 CH$SMILES: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl CH$IUPAC: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 CH$LINK: CAS 17617-23-1 CH$LINK: KEGG D00329 CH$LINK: PUBCHEM CID:3393 CH$LINK: INCHIKEY SAADBVWGJQAEFS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3276 CH$LINK: COMPTOX DTXSID1023071
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.860 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 388.1616 MS$FOCUSED_ION: PRECURSOR_M/Z 388.1586 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0049000000-aeef40f08b145e9212fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0654 C9H8N+ 3 130.0651 2.45 131.0733 C9H9N+ 3 131.073 2.81 134.0407 C8H5FN+ 1 134.0401 4.95 166.0423 C9H9ClN+ 5 166.0418 3.13 191.0383 C7H9ClFN2O+ 3 191.0382 0.64 209.0646 C14H8FN+ 2 209.0635 5.17 224.0878 C15H11FN+ 2 224.087 3.56 225.096 C15H12FN+ 2 225.0948 5.39 226.0996 C14[13]CH12FN+ 1 226.0987 3.83 236.0763 C14H14ClF+ 4 236.0763 0.09 244.0338 C14H8ClFN+ 5 244.0324 5.65 245.0405 C14H9ClFN+ 5 245.0402 1.03 246.031 C14H8[37]ClFN+ 1 246.03 3.99 253.0912 C13H15ClFN2+ 3 253.0902 3.94 258.0493 C15H10ClFN+ 5 258.048 5.07 259.0558 C15H11ClFN+ 5 259.0559 -0.17 260.0649 C15H12ClFN+ 6 260.0637 4.87 262.0629 C15H12[37]ClFN+ 1 262.0613 6.28 271.0451 C15H9ClFN2+ 4 271.0433 6.86 272.029 C15H8ClFNO+ 5 272.0273 6.11 273.0391 C15H9[37]ClFN2+ 1 273.0409 -6.68 273.0583 C18H8FNO+ 3 273.0584 -0.44 274.0266 C15H8[37]ClFNO+ 1 274.0249 6.2 280.1024 C16H18ClFO+ 5 280.1025 -0.16 285.061 C16H11ClFN2+ 3 285.0589 7.17 287.0525 C16H11ClFNO+ 4 287.0508 6 287.0758 C16H13ClFN2+ 3 287.0746 4.1 288.0599 C16H12ClFNO+ 4 288.0586 4.42 289.0554 C15H11ClFN2O+ 3 289.0538 5.22 290.0581 C16H12[37]ClFNO+ 1 290.0562 6.46 291.0559 C15H11[37]ClFN2O+ 1 291.0514 15.16 295.0648 C17H12ClN2O+ 3 295.0633 5.06 315.072 C17H13ClFN2O+ 2 315.0695 7.92 316.0751 C20H13ClN2+ 2 316.0762 -3.41 317.0694 C19H12ClN3+ 3 317.0714 -6.27 318.0716 C20H13[37]ClN2+ 1 318.0738 -6.98 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 130.0654 6924 8 131.0733 10952 13 134.0407 10168 12 166.0423 10924 13 191.0383 6880 8 209.0646 4516 5 224.0878 6088 7 225.096 34168 43 226.0996 6156 7 236.0763 10280 13 244.0338 32444 41 245.0405 13260 16 246.031 7972 10 253.0912 20592 26 258.0493 11420 14 259.0558 13212 16 260.0649 46168 58 262.0629 10700 13 271.0451 32084 40 272.029 33960 42 273.0391 11192 14 273.0583 5616 7 274.0266 9148 11 280.1024 4980 6 285.061 12204 15 287.0525 64168 81 287.0758 21960 27 288.0599 60640 76 289.0554 26648 33 290.0581 17092 21 291.0559 5232 6 295.0648 5304 6 315.072 789372 999 316.0751 110588 139 317.0694 165640 209 318.0716 14680 18 //