MassBank Record: AU160805

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Diazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160805
RECORD_TITLE: Diazepam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 9.3 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$SPLASH: splash10-0006-0940000000-c585bcb21e1b3008adc1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0488 C8H6N+ 1 116.0495 -5.74 117.0568 C8H7N+ 1 117.0573 -4.68 118.0644 C8H8N+ 1 118.0651 -6.56 119.0719 C8H9N+ 1 119.073 -8.62 122.9986 C7H4Cl+ 1 122.9996 -7.9 124.0061 C8N2+ 2 124.0056 4.16 125.0146 C7H6Cl+ 2 125.0153 -5.46 126.0203 C8H2N2+ 2 126.0212 -7.53 127.0118 CH6ClN3O2+ 1 127.0143 -20.03 131.0596 C8H7N2+ 2 131.0604 -5.93 137.0016 C10HO+ 2 137.0022 -3.95 138.0097 C10H2O+ 2 138.01 -2.58 139.0171 C10H3O+ 2 139.0178 -5.45 140.0248 C10H4O+ 2 140.0257 -5.93 141.0143 CH6ClN4O2+ 1 141.0174 -21.83 141.0329 C10H5O+ 2 141.0335 -4.33 142.0221 CH7ClN4O2+ 1 142.0252 -22.01 142.0516 C9H6N2+ 2 142.0525 -6.43 143.0595 C9H7N2+ 2 143.0604 -6.09 144.0665 C9H8N2+ 1 144.0682 -11.77 145.0741 C9H9N2+ 1 145.076 -13.49 146.0589 C9H8NO+ 2 146.06 -7.67 147.0669 C9H9NO+ 2 147.0679 -6.47 150.0093 C11H2O+ 2 150.01 -4.79 151.0164 C11H3O+ 2 151.0178 -9.38 151.0535 C12H7+ 1 151.0542 -4.59 152.0067 C2H5ClN4O2+ 1 152.0096 -19 152.0249 C11H4O+ 2 152.0257 -5.09 152.0608 C12H8+ 1 152.0621 -8.2 153.0148 C2H6ClN4O2+ 1 153.0174 -17.01 153.0327 C11H5O+ 2 153.0335 -5.48 153.0686 C12H9+ 1 153.0699 -8.45 154.0409 C11H6O+ 2 154.0413 -2.45 155.044 C3H10ClN3O2+ 1 155.0456 -10.17 156.0378 C2H9ClN4O2+ 1 156.0409 -19.6 157.0397 C9H5N2O+ 2 157.0396 0.13 162.0097 C12H2O+ 2 162.01 -2.06 163.0048 C11HNO+ 2 163.0053 -2.79 163.0532 C13H7+ 1 163.0542 -6.16 164.0022 C9H5ClO+ 2 164.0023 -0.69 164.0606 C13H8+ 1 164.0621 -8.64 165.0204 C11H3NO+ 2 165.0209 -2.82 165.0689 C13H9+ 1 165.0699 -6.09 166.075 C13H10+ 1 166.0777 -16.4 167.0132 C8H6ClNO+ 1 167.0132 -0.18 167.0749 C12H9N+ 1 167.073 11.46 168.0198 C8H7ClNO+ 1 168.0211 -7.29 169.0636 C12H9O+ 2 169.0648 -7.33 172.0622 C10H8N2O+ 2 172.0631 -5.22 177.0206 C12H3NO+ 2 177.0209 -1.61 177.0572 C13H7N+ 1 177.0573 -0.69 177.0684 C14H9+ 1 177.0699 -8.22 178.0245 C4H7ClN4O2+ 2 178.0252 -3.97 178.065 C13H8N+ 1 178.0651 -0.82 178.0754 C14H10+ 1 178.0777 -13.06 179.0171 C9H6ClNO+ 1 179.0132 21.68 179.0364 C12H5NO+ 2 179.0366 -0.95 179.0716 C13H9N+ 1 179.073 -7.28 180.0201 C9H7ClNO+ 1 180.0211 -5.11 180.0418 C12H6NO+ 2 180.0444 -14.45 180.0798 C13H10N+ 1 180.0808 -5.29 181.0161 C8H6ClN2O+ 1 181.0163 -1.21 181.0852 C13H11N+ 1 181.0886 -18.91 182.0174 C15H2+ 1 182.0151 12.5 190.0638 C14H8N+ 1 190.0651 -6.99 191.072 C14H9N+ 1 191.073 -5.07 192.0799 C14H10N+ 1 192.0808 -4.6 193.0881 C14H11N+ 1 193.0886 -2.74 194.093 C14H12N+ 1 194.0964 -17.63 195.0983 C9H13N3O2+ 1 195.1002 -9.64 199.0301 C13H8Cl+ 2 199.0309 -4.21 201.0297 C15H5O+ 2 201.0335 -19.06 203.0721 C15H9N+ 1 203.073 -4.24 204.08 C15H10N+ 1 204.0808 -3.83 205.0769 C14H9N2+ 2 205.076 4.29 206.0836 C14H10N2+ 1 206.0838 -1.25 207.0906 C14H11N2+ 1 207.0917 -5.09 208.0952 C14H12N2+ 1 208.0995 -20.87 213.0331 C16H5O+ 2 213.0335 -1.74 214.0404 C16H6O+ 2 214.0413 -4.44 216.0392 C7H9ClN4O2+ 2 216.0409 -7.81 216.0565 C16H8O+ 2 216.057 -2.05 218.0542 C13H11ClO+ 1 218.0493 22.57 219.0915 C15H11N2+ 1 219.0917 -0.59 220.0989 C15H12N2+ 1 220.0995 -2.55 221.0829 C15H11NO+ 2 221.0835 -2.81 221.1068 C15H13N2+ 1 221.1073 -2.25 222.1147 C15H14N2+ 1 222.1151 -2.21 226.0413 C14H9ClN+ 1 226.0418 -2.09 227.049 C14H10ClN+ 1 227.0496 -2.57 228.0556 C14H11ClN+ 1 228.0575 -7.92 229.0457 C14H10ClO+ 1 229.0415 18.51 230.0537 C14H11ClO+ 1 230.0493 19.1 234.0782 C15H10N2O+ 1 234.0788 -2.27 239.0367 C14H8ClN2+ 1 239.0371 -1.66 240.0438 C14H9ClN2+ 1 240.0449 -4.65 241.0525 C14H10ClN2+ 1 241.0527 -0.74 242.0565 C14H11ClN2+ 1 242.0605 -16.7 243.0491 C14H10ClNO+ 1 243.0445 18.62 244.0543 C14H11ClNO+ 1 244.0524 8.04 255.0676 C15H12ClN2+ 1 255.0684 -2.92 256.0729 C15H13ClN2+ 1 256.0762 -12.82 257.0654 C15H12ClNO+ 1 257.0602 20.37 257.0806 C15H14ClN2+ 1 257.084 -13.06 269.0472 C15H10ClN2O+ 1 269.0476 -1.68 PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 116.0488 11796 27 117.0568 33460 77 118.0644 33040 76 119.0719 15984 37 122.9986 5672 13 124.0061 2384 5 125.0146 47340 110 126.0203 6420 14 127.0118 12468 29 131.0596 4136 9 137.0016 2832 6 138.0097 19148 44 139.0171 10356 24 140.0248 10964 25 141.0143 3080 7 141.0329 3772 8 142.0221 2548 5 142.0516 2792 6 143.0595 68040 158 144.0665 20232 47 145.0741 5556 12 146.0589 2636 6 147.0669 9164 21 150.0093 18008 41 151.0164 6676 15 151.0535 2320 5 152.0067 5100 11 152.0249 7540 17 152.0608 9068 21 153.0148 2308 5 153.0327 5636 13 153.0686 4712 10 154.0409 120076 279 155.044 9180 21 156.0378 27712 64 157.0397 4720 10 162.0097 3136 7 163.0048 20256 47 163.0532 2700 6 164.0022 4700 10 164.0606 6564 15 165.0204 7764 18 165.0689 80868 188 166.075 18636 43 167.0132 7620 17 167.0749 4252 9 168.0198 3344 7 169.0636 2300 5 172.0622 14112 32 177.0206 17116 39 177.0572 2940 6 177.0684 4296 9 178.0245 2208 5 178.065 5500 12 178.0754 5012 11 179.0171 4048 9 179.0364 21844 50 179.0716 10972 25 180.0201 6656 15 180.0418 2480 5 180.0798 42900 99 181.0161 3064 7 181.0852 8492 19 182.0174 2196 5 190.0638 10432 24 191.072 20300 47 192.0799 67740 157 193.0881 429416 999 194.093 71816 167 195.0983 7028 16 199.0301 6720 15 201.0297 2696 6 203.0721 2156 5 204.08 45920 106 205.0769 18532 43 206.0836 109068 253 207.0906 67360 156 208.0952 9816 22 213.0331 3500 8 214.0404 9032 21 216.0392 2324 5 216.0565 6196 14 218.0542 2420 5 219.0915 5008 11 220.0989 6584 15 221.0829 7728 17 221.1068 40340 93 222.1147 68620 159 226.0413 5356 12 227.049 26004 60 228.0556 19060 44 229.0457 6612 15 230.0537 4800 11 234.0782 3628 8 239.0367 8604 20 240.0438 9656 22 241.0525 119516 278 242.0565 22620 52 243.0491 28708 66 244.0543 4256 9 255.0676 12600 29 256.0729 2976 6 257.0654 3884 9 257.0806 2692 6 269.0472 4332 10 //