MassBank Record: AU160804

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Diazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160804
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; CE: 40 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 1608

CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O CH$EXACT_MASS: 284.0716407 CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: CHEBI 49575 CH$LINK: KEGG C06948 CH$LINK: PUBCHEM CID:3016 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2908 CH$LINK: COMPTOX DTXSID4020406
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 9.3 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$FOCUSED_ION: BASE_PEAK 285.0791 MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 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$SPLASH: splash10-0006-0950000000-75d9ab376c968b83f255 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0492 C8H6N+ 1 116.0495 -1.96 117.0568 C8H7N+ 1 117.0573 -4.17 118.0644 C8H8N+ 1 118.0651 -6.38 119.0723 C8H9N+ 1 119.073 -5.44 125.0145 C7H6Cl+ 2 125.0153 -5.9 126.0202 C8H2N2+ 2 126.0212 -7.98 127.0119 CH6ClN3O2+ 1 127.0143 -19.15 131.0602 C8H7N2+ 2 131.0604 -1.36 138.01 C10H2O+ 2 138.01 -0.25 139.0172 C10H3O+ 2 139.0178 -4.59 140.0252 C10H4O+ 2 140.0257 -3.11 141.0327 C10H5O+ 2 141.0335 -5.59 143.0596 C9H7N2+ 2 143.0604 -5.54 144.0672 C9H8N2+ 2 144.0682 -7.04 145.0746 C9H9N2+ 2 145.076 -9.79 147.0672 C9H9NO+ 2 147.0679 -4.68 150.0097 C11H2O+ 2 150.01 -2.11 151.0163 C11H3O+ 2 151.0178 -9.93 152.0069 C2H5ClN4O2+ 1 152.0096 -17.62 152.0248 C11H4O+ 2 152.0257 -5.72 154.0413 C11H6O+ 2 154.0413 -0.34 155.0443 C3H10ClN3O2+ 2 155.0456 -8.16 156.038 C2H9ClN4O2+ 1 156.0409 -18 157.0405 C9H5N2O+ 2 157.0396 5.32 163.0051 C11HNO+ 2 163.0053 -1.17 165.0206 C11H3NO+ 2 165.0209 -2.17 165.0691 C13H9+ 1 165.0699 -4.62 166.0756 C13H10+ 1 166.0777 -12.83 167.0128 C8H6ClNO+ 1 167.0132 -2.59 169.0091 C14H+ 1 169.0073 10.84 172.0624 C10H8N2O+ 2 172.0631 -4.17 177.0204 C12H3NO+ 2 177.0209 -2.77 179.0365 C12H5NO+ 2 179.0366 -0.55 180.0204 C9H7ClNO+ 1 180.0211 -3.67 180.0407 C12H6NO+ 2 180.0444 -20.29 180.08 C13H10N+ 1 180.0808 -4.18 181.033 C9H8ClNO+ 1 181.0289 22.76 181.0869 C13H11N+ 1 181.0886 -9.28 182.0173 C15H2+ 1 182.0151 11.87 182.0364 C9H9ClNO+ 1 182.0367 -1.92 191.0721 C14H9N+ 1 191.073 -4.21 192.0801 C14H10N+ 1 192.0808 -3.41 193.0884 C14H11N+ 1 193.0886 -1.22 194.0927 C14H12N+ 1 194.0964 -19.45 195.0991 C9H13N3O2+ 1 195.1002 -5.9 199.0304 C13H8Cl+ 2 199.0309 -2.69 204.0802 C15H10N+ 1 204.0808 -2.9 205.0861 C15H11N+ 1 205.0886 -12.39 206.0837 C14H10N2+ 1 206.0838 -0.84 207.0911 C14H11N2+ 1 207.0917 -2.89 208.0966 C14H12N2+ 1 208.0995 -13.78 214.0416 C13H9ClN+ 2 214.0418 -1.05 216.0571 C16H8O+ 2 216.057 0.72 217.0604 C16H9O+ 2 217.0648 -20.26 218.0544 C7H11ClN4O2+ 2 218.0565 -9.87 220.0989 C15H12N2+ 1 220.0995 -2.74 221.0833 C15H11NO+ 2 221.0835 -1.19 221.1073 C15H13N2+ 1 221.1073 -0.31 222.115 C15H14N2+ 1 222.1151 -0.66 226.0417 C14H9ClN+ 1 226.0418 -0.47 227.0491 C14H10ClN+ 1 227.0496 -2.23 228.0571 C14H11ClN+ 1 228.0575 -1.67 229.0474 C16H7NO+ 1 229.0522 -20.96 229.0582 C9H12ClN3O2+ 1 229.0613 -13.49 230.0539 C14H11ClO+ 1 230.0493 19.86 230.0721 C14H13ClN+ 1 230.0731 -4.44 239.0368 C14H8ClN2+ 1 239.0371 -0.9 240.0564 C15H11ClN+ 1 240.0575 -4.24 241.0527 C14H10ClN2+ 1 241.0527 -0.19 242.0578 C14H11ClN2+ 1 242.0605 -11.07 243.0497 C14H10ClNO+ 1 243.0445 21.2 244.0559 C14H11ClNO+ 1 244.0524 14.42 255.0682 C15H12ClN2+ 1 255.0684 -0.44 256.0728 C15H13ClN2+ 1 256.0762 -13.13 257.0653 C15H12ClNO+ 1 257.0602 19.97 257.0838 C15H14ClN2+ 1 257.084 -0.61 258.0867 C16H10N4+ 1 258.09 -12.63 259.0809 C15H14ClNO+ 1 259.0758 19.42 269.0476 C15H10ClN2O+ 1 269.0476 0.06 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 116.0492 10408 16 117.0568 25204 39 118.0644 20396 32 119.0723 10612 16 125.0145 29160 46 126.0202 4960 7 127.0119 7000 11 131.0602 4492 7 138.01 9536 15 139.0172 8436 13 140.0252 8028 12 141.0327 7488 11 143.0596 29720 47 144.0672 14476 22 145.0746 4700 7 147.0672 15664 24 150.0097 13648 21 151.0163 4848 7 152.0069 3568 5 152.0248 10452 16 154.0413 303908 481 155.0443 18428 29 156.038 60812 96 157.0405 4272 6 163.0051 3652 5 165.0206 6276 9 165.0691 20060 31 166.0756 7684 12 167.0128 21160 33 169.0091 4872 7 172.0624 45080 71 177.0204 9472 15 179.0365 40452 64 180.0204 20488 32 180.0407 4576 7 180.08 14936 23 181.033 8376 13 181.0869 6780 10 182.0173 4684 7 182.0364 9604 15 191.0721 15092 23 192.0801 22288 35 193.0884 630612 999 194.0927 73328 116 195.0991 6804 10 199.0304 3824 6 204.0802 24028 38 205.0861 12368 19 206.0837 38812 61 207.0911 42284 66 208.0966 8348 13 214.0416 4088 6 216.0571 19332 30 217.0604 3764 5 218.0544 4224 6 220.0989 6032 9 221.0833 10804 17 221.1073 44960 71 222.115 253788 402 226.0417 7468 11 227.0491 36360 57 228.0571 89096 141 229.0474 9768 15 229.0582 12384 19 230.0539 21208 33 230.0721 8828 13 239.0368 3168 5 240.0564 7244 11 241.0527 106212 168 242.0578 27460 43 243.0497 25300 40 244.0559 5368 8 255.0682 37380 59 256.0728 7512 11 257.0653 9076 14 257.0838 39060 61 258.0867 5972 9 259.0809 9072 14 269.0476 6180 9 //