MassBank Record: AU163110

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Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU163110
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.829 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 388.1595 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$SPLASH: splash10-014i-0059000000-99324cc1e97793de7be5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0644 C9H8N+ 3 130.0651 -5.66 131.0722 C9H9N+ 3 131.073 -5.59 134.0393 C8H5FN+ 2 134.0401 -5.93 150.0095 C6HFN3O+ 5 150.0098 -2.42 162.0342 C12H4N+ 3 162.0338 2.04 166.041 C7H5FN3O+ 5 166.0411 -0.85 191.0363 C13H5NO+ 3 191.0366 -1.46 209.0628 C14H8FN+ 3 209.0635 -3.37 211.078 C14H10FN+ 3 211.0792 -5.48 224.0858 C15H11FN+ 3 224.087 -5.16 225.0942 C15H12FN+ 3 225.0948 -2.65 226.0973 C14[13]CH12FN+ 1 226.0987 -6.34 236.0734 C15H9FN2+ 3 236.0744 -4.32 244.0318 C17H5FO+ 5 244.0319 -0.4 245.0383 C15H4FN3+ 5 245.0384 -0.34 252.0811 C19H10N+ 3 252.0808 1.26 253.089 C19H11N+ 3 253.0886 1.5 254.0921 C18[13]CH11N+ 1 254.0925 -1.63 258.0472 C18H7FO+ 5 258.0475 -1.19 259.0536 C16H6FN3+ 5 259.054 -1.46 260.063 C18H9FO+ 5 260.0632 -0.75 261.0653 C14[13]CH12ClFN+ 1 261.0676 -8.94 271.043 C18H6FNO+ 3 271.0428 0.67 272.0269 C15H8ClFNO+ 5 272.0273 -1.35 272.046 C14[13]CH9ClFN2+ 1 272.0472 -4.27 273.0373 C14[13]CH8ClFNO+ 1 273.0312 22.17 273.0541 C21H7N+ 4 273.0573 -11.8 274.0235 C15H8[37]ClFNO+ 1 274.0249 -4.96 280.0996 C20H12N2+ 5 280.0995 0.4 285.0581 C19H8FNO+ 2 285.0584 -1.06 287.0505 C16H11ClFNO+ 4 287.0508 -1.11 287.0737 C19H10FNO+ 2 287.0741 -1.34 288.0577 C19H11ClN+ 4 288.0575 0.78 289.0534 C15H11ClFN2O+ 3 289.0538 -1.5 290.0553 C19H11[37]ClN+ 1 290.0551 0.69 291.0548 C15H11[37]ClFN2O+ 1 291.0514 11.4 295.0626 C17H12ClN2O+ 5 295.0633 -2.37 315.07 C17H13ClFN2O+ 2 315.0695 1.59 316.0726 C20H13ClN2+ 4 316.0762 -11.34 317.0668 C19H12ClN3+ 4 317.0714 -14.47 318.0696 C18[13]CH12ClN3+ 1 318.0753 -17.88 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 130.0644 23336 9 131.0722 48556 19 134.0393 41656 16 150.0095 17856 7 162.0342 18524 7 166.041 45304 18 191.0363 21424 8 209.0628 16132 6 211.078 15180 6 224.0858 24108 9 225.0942 169348 67 226.0973 19688 7 236.0734 42348 16 244.0318 150320 60 245.0383 55512 22 252.0811 14656 5 253.089 88616 35 254.0921 14240 5 258.0472 52680 21 259.0536 59444 23 260.063 208152 83 261.0653 30028 12 271.043 153476 61 272.0269 160268 64 272.046 21400 8 273.0373 43468 17 273.0541 18520 7 274.0235 38492 15 280.0996 20508 8 285.0581 51464 20 287.0505 301288 120 287.0737 74492 29 288.0577 293384 117 289.0534 105324 42 290.0553 75748 30 291.0548 16576 6 295.0626 27288 10 315.07 2493740 999 316.0726 594892 238 317.0668 857948 343 318.0696 66284 26 //