MassBank Record: AU155903

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Midazolam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155903
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 1559

CH$NAME: Midazolam CH$NAME: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H13ClFN3 CH$EXACT_MASS: 325.0782033 CH$SMILES: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F CH$IUPAC: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 CH$LINK: CAS 59467-70-8 CH$LINK: CHEBI 6931 CH$LINK: KEGG C07524 CH$LINK: PUBCHEM CID:4192 CH$LINK: INCHIKEY DDLIGBOFAVUZHB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4047 CH$LINK: COMPTOX DTXSID5023320
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 8.637 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$FOCUSED_ION: BASE_PEAK 326.0886 MS$FOCUSED_ION: PRECURSOR_M/Z 326.0855 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: splash10-004l-0098000000-b57c162c4eeaad9ef111 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 189.0834 C11H10FN2+ 1 189.0823 6.17 205.054 C11H10ClN2+ 1 205.0527 6.32 208.0568 C14H7FN+ 1 208.0557 5.34 209.0651 C14H8FN+ 1 209.0635 7.34 223.0803 C15H10FN+ 1 223.0792 5.18 230.0494 C12H9ClN3+ 2 230.048 6.49 244.0345 C14H8ClFN+ 2 244.0324 8.87 246.0315 C14H8[37]ClFN+ 1 246.03 6.32 249.0843 C16H10FN2+ 1 249.0823 8.29 250.0916 C16H11FN2+ 1 250.0901 6.04 258.05 C15H10ClFN+ 2 258.048 7.81 260.0473 C15H10[37]ClFN+ 1 260.0456 6.55 265.054 C16H10ClN2+ 1 265.0527 4.98 270.1041 C18H12N3+ 1 270.1026 5.75 284.0532 C16H10ClFN2+ 1 284.0511 7.47 285.0613 C16H11ClFN2+ 1 285.0589 8.3 286.0643 C15[13]CH11ClFN2+ 1 286.0628 4.97 287.0585 C16H11[37]ClFN2+ 1 287.0565 6.75 290.1115 C18H13FN3+ 1 290.1088 9.38 291.1192 C18H14FN3+ 1 291.1166 8.77 292.1223 C17[13]CH14FN3+ 1 292.1205 6.2 293.1247 C16[13]C2H14FN3+ 1 293.1239 2.77 299.0766 C17H13ClFN2+ 1 299.0746 6.76 306.0812 C18H13ClN3+ 1 306.0793 6.51 309.0616 C18H11ClFN2+ 1 309.0589 8.69 311.061 C18H11[37]ClFN2+ 1 311.0565 14.49 325.08 C18H13ClFN3+ 1 325.0777 7.23 326.0888 C18H14ClFN3+ 1 326.0855 10.11 327.0917 C17[13]CH14ClFN3+ 1 327.0894 7.2 328.0858 C18H14[37]ClFN3+ 1 328.0831 8.39 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 189.0834 11988 5 205.054 16832 7 208.0568 16780 7 209.0651 78464 35 223.0803 24852 11 230.0494 24472 11 244.0345 322244 147 246.0315 79756 36 249.0843 109948 50 250.0916 75472 34 258.05 48012 21 260.0473 13944 6 265.054 14776 6 270.1041 12524 5 284.0532 12064 5 285.0613 168324 76 286.0643 25456 11 287.0585 51452 23 290.1115 254760 116 291.1192 1831604 836 292.1223 202840 92 293.1247 13356 6 299.0766 16520 7 306.0812 16452 7 309.0616 55176 25 311.061 21216 9 325.08 18992 8 326.0888 2188084 999 327.0917 328324 149 328.0858 527476 240 //