MassBank Record: AU161105

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Nordiazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU161105
RECORD_TITLE: Nordiazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1611

CH$NAME: Nordiazepam CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H11ClN2O CH$EXACT_MASS: 270.0559907 CH$SMILES: ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) CH$LINK: CAS 1088-11-5 CH$LINK: CHEBI 111762 CH$LINK: PUBCHEM CID:2997 CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2890 CH$LINK: COMPTOX DTXSID2049000
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$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 271.063 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-052f-0940000000-113f94a665f60922a3cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.049 C8H6N+ 1 116.0495 -4.08 117.0558 C8H7N+ 1 117.0573 -13.23 122.9986 C7H4Cl+ 1 122.9996 -8.48 123.9942 C9O+ 2 123.9944 -1.73 127.0171 C9H3O+ 2 127.0178 -5.75 129.0145 ClH6N4O2+ 1 129.0174 -22.65 129.0439 C8H5N2+ 2 129.0447 -6.12 130.0512 C8H6N2+ 1 130.0525 -10.68 131.059 C8H7N2+ 1 131.0604 -10.41 137.0033 C7H4ClN+ 2 137.0027 4.65 138.0094 C10H2O+ 2 138.01 -4.41 139.0127 C2H6ClN3O2+ 1 139.0143 -11.71 140.025 C10H4O+ 2 140.0257 -4.56 141.0281 C2H8ClN3O2+ 1 141.03 -13.21 142.0222 CH7ClN4O2+ 1 142.0252 -21.46 143.0264 C7H8ClO+ 2 143.0258 4.32 150.01 C11H2O+ 2 150.01 -0.38 151.0536 C12H7+ 1 151.0542 -4.39 152.0607 C12H8+ 1 152.0621 -9.08 153.0678 C12H9+ 1 153.0699 -13.77 158.0465 C9H6N2O+ 2 158.0475 -6.31 163.0053 C11HNO+ 2 163.0053 0.21 163.0538 C13H7+ 1 163.0542 -2.92 164.0131 C11H2NO+ 2 164.0131 -0.18 164.0606 C13H8+ 1 164.0621 -8.81 165.0203 C11H3NO+ 2 165.0209 -3.69 165.069 C13H9+ 1 165.0699 -5.25 166.0045 C8H5ClNO+ 1 166.0054 -5.76 166.023 C3H7ClN4O2+ 1 166.0252 -13.21 166.0721 C8H10N2O2+ 1 166.0737 -9.47 167.0723 C12H9N+ 1 167.073 -3.69 168.0009 C14+ 1 167.9995 8.84 169.0632 C12H9O+ 2 169.0648 -9.27 177.9904 C8H3ClN2O+ 1 177.9928 -13.9 178.0653 C13H8N+ 1 178.0651 1.08 179.0718 C13H9N+ 1 179.073 -6.32 180.0796 C13H10N+ 1 180.0808 -6.49 181.086 C13H11N+ 1 181.0886 -14.36 182.0807 C12H10N2+ 1 182.0838 -17.27 190.0645 C14H8N+ 1 190.0651 -3.1 191.0715 C14H9N+ 1 191.073 -7.4 192.0779 C14H10N+ 1 192.0808 -14.94 193.0169 C9H6ClN2O+ 1 193.0163 2.98 193.0856 C14H11N+ 1 193.0886 -15.51 194.0812 C13H10N2+ 1 194.0838 -13.84 194.0899 C9H12N3O2+ 1 194.0924 -13.11 199.0288 C14H3N2+ 2 199.0291 -1.25 200.0338 C14H4N2+ 1 200.0369 -15.43 201.0284 C7H8ClN3O2+ 2 201.03 -7.77 205.0749 C14H9N2+ 1 205.076 -5.42 206.0586 C14H8NO+ 2 206.06 -6.97 206.0825 C14H10N2+ 1 206.0838 -6.71 207.0672 C14H9NO+ 2 207.0679 -3.1 207.0898 C14H11N2+ 1 207.0917 -9.18 208.0983 C14H12N2+ 1 208.0995 -5.74 214.0413 C13H9ClN+ 1 214.0418 -2.57 215.0463 C13H10ClN+ 1 215.0496 -15.55 216.0375 C13H9ClO+ 1 216.0336 17.72 216.0589 C13H11ClN+ 1 216.0575 6.84 217.0749 C15H9N2+ 1 217.076 -5.15 218.0824 C15H10N2+ 1 218.0838 -6.88 219.0662 C15H9NO+ 2 219.0679 -7.77 220.0719 C15H10NO+ 1 220.0757 -17.24 226.04 C14H9ClN+ 1 226.0418 -8 227.0479 C14H10ClN+ 1 227.0496 -7.47 228.0401 C13H9ClN2+ 1 228.0449 -20.93 228.0491 C13H9ClN2+ 1 228.0449 18.49 229.0464 C14H10ClO+ 1 229.0415 21.63 235.0851 C15H11N2O+ 1 235.0866 -6.37 241.0522 C14H10ClN2+ 1 241.0527 -2.04 242.0567 C14H11ClN2+ 1 242.0605 -15.85 243.0491 C14H10ClNO+ 1 243.0445 18.74 243.0643 C14H12ClN2+ 1 243.0684 -16.48 PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 116.049 1096 66 117.0558 700 42 122.9986 768 46 123.9942 472 28 127.0171 1564 95 129.0145 752 45 129.0439 2532 153 130.0512 2668 162 131.059 892 54 137.0033 312 18 138.0094 6580 399 139.0127 712 43 140.025 16444 999 141.0281 1444 87 142.0222 5392 327 143.0264 332 20 150.01 740 44 151.0536 824 50 152.0607 1692 102 153.0678 776 47 158.0465 1816 110 163.0053 1000 60 163.0538 868 52 164.0131 352 21 164.0606 1508 91 165.0203 11856 720 165.069 2264 137 166.0045 1240 75 166.023 1108 67 166.0721 504 30 167.0723 384 23 168.0009 496 30 169.0632 812 49 177.9904 312 18 178.0653 1400 85 179.0718 2572 156 180.0796 11072 672 181.086 2444 148 182.0807 308 18 190.0645 9476 575 191.0715 6676 405 192.0779 1720 104 193.0169 388 23 193.0856 1812 110 194.0812 300 18 194.0899 504 30 199.0288 1792 108 200.0338 356 21 201.0284 656 39 205.0749 860 52 206.0586 460 27 206.0825 3508 213 207.0672 1280 77 207.0898 10752 653 208.0983 14704 893 214.0413 3096 188 215.0463 476 28 216.0375 976 59 216.0589 304 18 217.0749 852 51 218.0824 1272 77 219.0662 672 40 220.0719 372 22 226.04 1304 79 227.0479 1080 65 228.0401 492 29 228.0491 364 22 229.0464 456 27 235.0851 556 33 241.0522 3080 187 242.0567 792 48 243.0491 1064 64 243.0643 472 28 //