MassBank Record: AU160806

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Diazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.6 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160806
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.6 eV AC$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 9.494 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$FOCUSED_ION: BASE_PEAK 285.0801 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0390000000-d79083a21ecfdc28be0c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0284 C2H4NO+ 1 58.0287 -5.66 91.0545 C7H7+ 1 91.0542 3.11 104.0495 C7H6N+ 1 104.0495 0.38 105.034 C4H8ClN+ 2 105.034 -0.05 116.0493 C8H6N+ 1 116.0495 -1.33 117.0572 C8H7N+ 1 117.0573 -1.17 118.0649 C8H8N+ 1 118.0651 -1.62 119.0726 C8H9N+ 1 119.073 -3.16 125.0152 C7H6Cl+ 2 125.0153 -0.23 141.0342 C7H8ClN+ 2 141.034 1.37 143.06 C9H7N2+ 2 143.0604 -2.59 144.0674 C9H8N2+ 2 144.0682 -5.36 147.0677 C9H9NO+ 2 147.0679 -0.95 150.01 C11H2O+ 2 150.01 -0.18 152.0253 C11H4O+ 2 152.0257 -2.68 154.0418 C8H9ClN+ 2 154.0418 0.09 155.0448 C7[13]CH9ClN+ 1 155.0457 -6.14 156.0388 C8H9[37]ClN+ 1 156.0394 -3.98 167.0128 C8H6ClNO+ 1 167.0132 -2.76 169.0096 C8H6[37]ClNO+ 1 169.0108 -7.32 172.0628 C10H8N2O+ 2 172.0631 -1.96 179.0368 C9H8ClN2+ 2 179.0371 -1.3 180.0207 C9H7ClNO+ 1 180.0211 -1.86 181.033 C9H8[37]ClN2+ 1 181.0347 -8.93 182.018 C9H7[37]ClNO+ 1 182.0187 -3.85 182.0365 C9H9ClNO+ 1 182.0367 -1.29 184.0332 C9H9[37]ClNO+ 1 184.0343 -6.01 192.0796 C14H10N+ 1 192.0808 -5.9 193.0883 C14H11N+ 1 193.0886 -1.78 194.0924 C13[13]CH11N+ 1 194.0925 -0.72 204.0809 C15H10N+ 1 204.0808 0.61 205.088 C15H11N+ 1 205.0886 -2.98 206.0837 C14H10N2+ 1 206.0838 -0.66 207.0915 C14H11N2+ 1 207.0917 -0.96 216.057 C16H8O+ 2 216.057 0.28 221.1072 C15H13N2+ 1 221.1073 -0.56 222.1152 C15H14N2+ 1 222.1151 0.02 223.1185 C14[13]CH14N2+ 1 223.1191 -2.53 226.0419 C14H9ClN+ 1 226.0418 0.28 227.0496 C14H10ClN+ 1 227.0496 0.06 228.0575 C14H11ClN+ 1 228.0575 0.05 229.0602 C13[13]CH11ClN+ 1 229.0614 -5.1 230.0548 C14H11[37]ClN+ 1 230.0551 -1.19 240.0569 C15H11ClN+ 1 240.0575 -2.26 241.0529 C14H10ClN2+ 1 241.0527 0.78 242.0586 C14H11ClN2+ 1 242.0605 -8.06 243.0499 C14H10[37]ClN2+ 1 243.0503 -1.53 255.0685 C15H12ClN2+ 1 255.0684 0.47 256.0741 C14[13]CH12ClN2+ 1 256.0723 7.38 257.0844 C15H14ClN2+ 1 257.084 1.36 258.0872 C14[13]CH14ClN2+ 1 258.0879 -2.79 259.0815 C15H14[37]ClN2+ 1 259.0816 -0.5 285.0797 C16H14ClN2O+ 1 285.0789 2.57 287.0768 C16H14[37]ClN2O+ 1 287.0765 1.14 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 58.0284 6424 6 91.0545 71180 68 104.0495 7112 6 105.034 55436 53 116.0493 12912 12 117.0572 16116 15 118.0649 11088 10 119.0726 5540 5 125.0152 8344 8 141.0342 7960 7 143.06 6656 6 144.0674 5600 5 147.0677 14884 14 150.01 6464 6 152.0253 5900 5 154.0418 303312 292 155.0448 23188 22 156.0388 71496 68 167.0128 19536 18 169.0096 5780 5 172.0628 34700 33 179.0368 25984 25 180.0207 23676 22 181.033 6828 6 182.018 6808 6 182.0365 37900 36 184.0332 10600 10 192.0796 5868 5 193.0883 283248 272 194.0924 35312 34 204.0809 7600 7 205.088 6196 5 206.0837 5976 5 207.0915 6744 6 216.057 14500 13 221.1072 22900 22 222.1152 254996 245 223.1185 29220 28 226.0419 5276 5 227.0496 17284 16 228.0575 157244 151 229.0602 20884 20 230.0548 38380 36 240.0569 6648 6 241.0529 39248 37 242.0586 15252 14 243.0499 10452 10 255.0685 29824 28 256.0741 7964 7 257.0844 248772 239 258.0872 37704 36 259.0815 59744 57 285.0797 1036528 999 287.0768 452796 436 //