MassBank Record: AU163111

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Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU163111
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water 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$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 388.1598 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$SPLASH: splash10-014i-0292000000-4fc212575b9a902ac29a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0448 C7H6F+ 1 109.0448 -0.15 122.0397 C7H5FN+ 2 122.0401 -3.18 122.9991 C5FN2O+ 4 122.9989 1.65 123.0235 C7H4FO+ 4 123.0241 -4.43 125.0147 C5H2FN2O+ 5 125.0146 0.71 130.0646 C9H8N+ 3 130.0651 -3.73 131.0724 C9H9N+ 3 131.073 -4.46 133.0438 C9H6F+ 3 133.0448 -7.73 134.0396 C8H5FN+ 2 134.0401 -3.6 135.0449 C5H10ClNO+ 3 135.0445 2.79 138.0099 C10H2O+ 5 138.01 -0.59 144.0437 C9H6NO+ 3 144.0444 -4.74 150.0099 C6HFN3O+ 5 150.0098 0.43 150.0702 C9H9FN+ 2 150.0714 -7.86 151.0165 C9HN3+ 5 151.0165 -0.01 152.0068 C11HF+ 1 152.0057 7.38 152.0251 C6H3FN3O+ 5 152.0255 -2.33 153.0179 C10H3NO+ 2 153.0209 -19.61 159.0666 C10H9NO+ 3 159.0679 -8.08 162.0343 C12H4N+ 3 162.0338 2.69 163.0051 C11HNO+ 3 163.0053 -1.07 164.0253 C7H3FN3O+ 5 164.0255 -0.97 165.0304 C10H3N3+ 4 165.0321 -10.51 166.0044 C9N3O+ 2 166.0036 4.93 166.0224 C12H3F+ 1 166.0213 6.47 166.0411 C7H5FN3O+ 5 166.0411 0.12 168.0382 C12H5F+ 1 168.037 7.23 177.0208 C12H3NO+ 3 177.0209 -0.9 179.0361 C12H5NO+ 3 179.0366 -2.55 183.0598 C13H8F+ 5 183.0605 -3.55 184.0675 C13H9F+ 5 184.0683 -4.2 185.0708 C11H9N2O+ 4 185.0709 -0.78 189.0208 C13H3NO+ 3 189.0209 -0.84 191.0179 C13H2FN+ 2 191.0166 6.72 191.0362 C13H5NO+ 3 191.0366 -1.74 193.0307 C13H4FN+ 3 193.0322 -7.68 194.036 C10H9ClNO+ 3 194.0367 -3.65 204.0806 C15H10N+ 3 204.0808 -0.89 208.0552 C14H7FN+ 3 208.0557 -2.61 209.063 C14H8FN+ 3 209.0635 -2.38 210.0675 C11H13ClNO+ 3 210.068 -2.53 211.0783 C14H10FN+ 3 211.0792 -4.29 212.0812 C12H10N3O+ 3 212.0818 -3.02 214.0414 C16H6O+ 5 214.0413 0.2 216.0676 C15H8N2+ 5 216.0682 -2.85 217.0209 C13H7ClF+ 3 217.0215 -2.71 217.0875 C16H11N+ 3 217.0886 -5.26 218.0244 C11H7ClN2O+ 3 218.0241 1.32 219.0182 C10H6ClN3O+ 3 219.0194 -5.48 222.0707 C15H9FN+ 3 222.0714 -2.83 223.078 C15H10FN+ 3 223.0792 -5.41 224.0866 C15H11FN+ 3 224.087 -1.95 225.0945 C15H12FN+ 3 225.0948 -1.52 226.0976 C13H12N3O+ 3 226.0975 0.53 231.0245 C13H7ClFN+ 5 231.0246 -0.28 232.0312 C19H4+ 5 232.0308 1.74 232.099 C16H12N2+ 5 232.0995 -2.06 235.0669 C15H8FN2+ 3 235.0666 1.21 236.0743 C15H9FN2+ 3 236.0744 -0.62 237.0782 C12H14ClN2O+ 3 237.0789 -3.01 237.0903 C14H11N3O+ 3 237.0897 2.49 238.0913 C14H16ClF+ 3 238.0919 -2.59 240.0568 C13H7FN3O+ 5 240.0568 0.23 244.0323 C14H8ClFN+ 5 244.0324 -0.44 245.0387 C20H5+ 5 245.0386 0.33 246.0293 C19H4N+ 4 246.0338 -18.29 247.0364 C14H9ClFO+ 4 247.032 17.81 248.0429 C14H10ClFO+ 5 248.0399 12.07 251.0368 C18H5NO+ 3 251.0366 0.82 251.0972 C16H12FN2+ 3 251.0979 -2.83 252.0437 C18H6NO+ 3 252.0444 -2.86 252.0814 C16H11FNO+ 3 252.0819 -2.06 252.1037 C13H17ClN2O+ 3 252.1024 5.18 253.0518 C18H7NO+ 3 253.0522 -1.49 253.0892 C16H12FNO+ 3 253.0897 -1.98 254.0926 C19H12N+ 4 254.0964 -15.1 257.0283 C14H7ClFN2+ 3 257.0276 2.45 258.0479 C15H10ClFN+ 5 258.048 -0.66 259.054 C16H6FN3+ 5 259.054 -0.01 260.0456 C20H6N+ 4 260.0495 -15.02 260.0622 C21H8+ 5 260.0621 0.69 260.0939 C17H12N2O+ 5 260.0944 -1.89 261.052 C15H11ClFO+ 6 261.0477 16.63 262.06 C15H12ClFO+ 6 262.0555 17 267.031 C15H8ClN2O+ 4 267.032 -3.47 267.0678 C19H9NO+ 3 267.0679 -0.33 269.0647 C19H8FN+ 5 269.0635 4.39 270.0354 C15H8ClFN2+ 3 270.0355 -0.15 271.0432 C15H9ClFN2+ 3 271.0433 -0.19 272.0273 C15H8ClFNO+ 5 272.0273 0.17 272.0468 C21H6N+ 3 272.0495 -9.85 273.0387 C15H9ClFNO+ 6 273.0351 12.99 273.0557 C21H7N+ 3 273.0573 -5.82 274.0239 C21H3F+ 6 274.0213 9.39 274.0584 C16H12ClFO+ 6 274.0555 10.67 275.0559 C20H7N2+ 7 275.0604 -16.33 279.0918 C20H11N2+ 5 279.0917 0.46 280.0993 C20H12N2+ 5 280.0995 -0.7 285.0587 C19H8FNO+ 2 285.0584 0.78 286.0621 C19H9FNO+ 3 286.0663 -14.71 287.0508 C16H11ClFNO+ 4 287.0508 0.23 287.0739 C19H10FNO+ 2 287.0741 -0.78 288.0559 C20H6N3+ 4 288.0556 0.98 289.0506 C21H7NO+ 3 289.0522 -5.68 290.0548 C21H8NO+ 6 290.06 -18.11 291.0516 C21H6FN+ 6 291.0479 12.65 295.0623 C17H12ClN2O+ 5 295.0633 -3.22 296.0668 C18H12ClFN+ 4 296.0637 10.5 297.0599 C17H11ClFN2+ 3 297.0589 3.32 315.0697 C17H13ClFN2O+ 2 315.0695 0.62 316.0728 C20H13ClN2+ 3 316.0762 -10.84 317.0668 C19H12ClN3+ 4 317.0714 -14.47 318.07 C20H13ClNO+ 2 318.068 6.31 PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 109.0448 11796 13 122.0397 6088 6 122.9991 4932 5 123.0235 16060 17 125.0147 49824 55 130.0646 112168 124 131.0724 132356 146 133.0438 5876 6 134.0396 246132 272 135.0449 24904 27 138.0099 11888 13 144.0437 11544 12 150.0099 61760 68 150.0702 6032 6 151.0165 14796 16 152.0068 14912 16 152.0251 11292 12 153.0179 5632 6 159.0666 6000 6 162.0343 60816 67 163.0051 10364 11 164.0253 40756 45 165.0304 5800 6 166.0044 7164 7 166.0224 9804 10 166.0411 53928 59 168.0382 15888 17 177.0208 4744 5 179.0361 5748 6 183.0598 56212 62 184.0675 72284 80 185.0708 9168 10 189.0208 24304 26 191.0179 5792 6 191.0362 30460 33 193.0307 13100 14 194.036 8612 9 204.0806 6704 7 208.0552 11632 12 209.063 100404 111 210.0675 16588 18 211.0783 43752 48 212.0812 6808 7 214.0414 6236 6 216.0676 26024 28 217.0209 63676 70 217.0875 6608 7 218.0244 8252 9 219.0182 14464 16 222.0707 23944 26 223.078 36060 39 224.0866 131352 145 225.0945 421512 467 226.0976 50628 56 231.0245 5512 6 232.0312 4556 5 232.099 5592 6 235.0669 29712 32 236.0743 175024 194 237.0782 30092 33 237.0903 19588 21 238.0913 5392 5 240.0568 7908 8 244.0323 272280 301 245.0387 127828 141 246.0293 59804 66 247.0364 30284 33 248.0429 5200 5 251.0368 16960 18 251.0972 27180 30 252.0437 6244 6 252.0814 52656 58 252.1037 14364 15 253.0518 7236 8 253.0892 103808 115 254.0926 15944 17 257.0283 8492 9 258.0479 163680 181 259.054 221016 245 260.0456 37296 41 260.0622 164544 182 260.0939 8992 9 261.052 49148 54 262.06 38468 42 267.031 7088 7 267.0678 15548 17 269.0647 4900 5 270.0354 20356 22 271.0432 264488 293 272.0273 121528 134 272.0468 45036 49 273.0387 64664 71 273.0557 39564 43 274.0239 28824 31 274.0584 12380 13 275.0559 10264 11 279.0918 10156 11 280.0993 18216 20 285.0587 103272 114 286.0621 19260 21 287.0508 313836 347 287.0739 45720 50 288.0559 84300 93 289.0506 105580 117 290.0548 23660 26 291.0516 12780 14 295.0623 23776 26 296.0668 4564 5 297.0599 6816 7 315.0697 901044 999 316.0728 147440 163 317.0668 212992 236 318.07 21552 23 //