MassBank Record: AU155904

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Midazolam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155904
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 8.565 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$FOCUSED_ION: BASE_PEAK 326.0888 MS$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: splash10-0006-0090000000-a3133528f5491f4c9a6b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0503 C3H10ClFN2+ 2 128.0511 -5.91 129.0581 C9H7N+ 2 129.0573 6.13 148.0564 C9H7FN+ 1 148.0557 4.4 152.0269 C8H7ClN+ 2 152.0262 4.6 162.0114 C9H5ClN+ 2 162.0105 5.45 164.027 C9H7ClN+ 2 164.0262 5.38 169.0769 C5H13ClFN3+ 3 169.0777 -4.24 170.0847 C5H14ClFN3+ 2 170.0855 -4.37 182.0535 C13H7F+ 1 182.0526 4.63 183.0615 C13H8F+ 1 183.0605 5.52 184.069 C13H9F+ 1 184.0683 4.05 189.023 C10H6ClN2+ 1 189.0214 8.36 189.0834 C11H10FN2+ 1 189.0823 6.3 191.0201 C10H6[37]ClN2+ 1 191.019 5.89 196.0694 C14H9F+ 1 196.0683 5.61 205.054 C11H10ClN2+ 1 205.0527 6.43 208.0576 C14H7FN+ 1 208.0557 9.11 209.0653 C14H8FN+ 1 209.0635 8.49 210.0688 C13[13]CH8FN+ 1 210.0674 6.51 214.0788 C11H14ClFN+ 3 214.0793 -2.65 215.0868 C17H11+ 2 215.0855 6.03 217.0234 C13H7ClF+ 2 217.0215 8.79 222.0731 C15H9FN+ 1 222.0714 7.77 223.0811 C15H10FN+ 1 223.0792 8.44 224.0851 C14[13]CH10FN+ 1 224.0831 8.95 229.0779 C15H14Cl+ 3 229.0779 0.4 230.05 C12H9ClN3+ 2 230.048 8.7 230.0844 C16H10N2+ 2 230.0838 2.31 231.0567 C12H10ClN3+ 2 231.0558 3.82 243.0933 C17H11N2+ 1 243.0917 6.84 244.0346 C14H8ClFN+ 2 244.0324 8.91 245.0396 C14H9ClFN+ 2 245.0402 -2.51 246.0319 C13H8ClFN2+ 1 246.0355 -14.63 247.0369 C12[13]CH8ClFN2+ 1 247.0394 -10.14 249.0845 C16H10FN2+ 1 249.0823 8.88 250.0915 C16H11FN2+ 1 250.0901 5.61 251.0955 C15[13]CH11FN2+ 1 251.094 6.04 255.0712 C15H12ClN2+ 1 255.0684 11.11 257.0381 C16H4FN3+ 2 257.0384 -0.89 258.0502 C15H10ClFN+ 2 258.048 8.21 260.047 C15H10[37]ClFN+ 1 260.0456 5.34 263.0998 C17H12FN2+ 1 263.0979 7.02 264.1059 C17H13FN2+ 1 264.1057 0.63 265.0547 C16H10ClN2+ 1 265.0527 7.65 267.0518 C16H10[37]ClN2+ 1 267.0503 5.56 268.0342 C16H8ClFN+ 2 268.0324 6.64 270.1048 C18H12N3+ 1 270.1026 8.17 271.1111 C18H13N3+ 1 271.1104 2.48 274.0921 C18H11FN2+ 1 274.0901 7.27 276.0954 C17H11FN3+ 1 276.0932 8.19 284.0533 C16H10ClFN2+ 1 284.0511 7.66 285.0612 C16H11ClFN2+ 1 285.0589 8.09 286.0629 C15[13]CH11ClFN2+ 1 286.0628 0.17 287.0582 C16H11[37]ClFN2+ 1 287.0565 5.86 289.0553 C18H10ClN2+ 1 289.0527 8.83 290.1115 C18H13FN3+ 1 290.1088 9.39 291.1195 C18H14FN3+ 1 291.1166 9.75 292.1224 C17[13]CH14FN3+ 1 292.1205 6.38 293.1255 C16[13]C2H14FN3+ 1 293.1239 5.59 297.0609 C17H11ClFN2+ 1 297.0589 6.76 299.0757 C17H13ClFN2+ 1 299.0746 3.82 306.0809 C18H13ClN3+ 1 306.0793 5.48 309.0614 C18H11ClFN2+ 1 309.0589 7.99 310.0647 C17[13]CH11ClFN2+ 1 310.0628 5.86 311.0618 C18H11[37]ClFN2+ 1 311.0565 16.82 325.0803 C18H13ClFN3+ 1 325.0777 8.08 326.0885 C18H14ClFN3+ 1 326.0855 9.23 327.0898 C17[13]CH14ClFN3+ 1 327.0894 1.34 328.0853 C18H14[37]ClFN3+ 1 328.0831 6.73 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 128.0503 13744 7 129.0581 46216 24 148.0564 11884 6 152.0269 12804 6 162.0114 9608 5 164.027 24264 13 169.0769 13568 7 170.0847 34616 18 182.0535 9504 5 183.0615 37488 20 184.069 30916 16 189.023 65268 35 189.0834 16392 8 191.0201 14936 8 196.0694 38184 20 205.054 20772 11 208.0576 67148 36 209.0653 461424 248 210.0688 46772 25 214.0788 13232 7 215.0868 19460 10 217.0234 17028 9 222.0731 76356 41 223.0811 259652 139 224.0851 31268 16 229.0779 16816 9 230.05 25352 13 230.0844 12164 6 231.0567 19968 10 243.0933 17540 9 244.0346 228980 123 245.0396 45252 24 246.0319 57508 30 247.0369 9292 5 249.0845 415060 223 250.0915 258048 139 251.0955 32912 17 255.0712 21916 11 257.0381 15760 8 258.0502 105268 56 260.047 28180 15 263.0998 23060 12 264.1059 10016 5 265.0547 40468 21 267.0518 12840 6 268.0342 12416 6 270.1048 31488 16 271.1111 19960 10 274.0921 10036 5 276.0954 17188 9 284.0533 43372 23 285.0612 157216 84 286.0629 26644 14 287.0582 41232 22 289.0553 38844 20 290.1115 136192 73 291.1195 1853328 999 292.1224 245252 132 293.1255 14492 7 297.0609 12836 6 299.0757 15144 8 306.0809 16108 8 309.0614 84216 45 310.0647 19208 10 311.0618 40420 21 325.0803 40028 21 326.0885 172576 93 327.0898 32100 17 328.0853 48156 25 //