MassBank Record: AU155910



 Midazolam; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU155910
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: , Nikiforos Alygizakis, 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:WATER 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 326.0862 MS$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: splash10-0006-0090000000-0ff7626e51e6f149604c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0487 C9H6N+ 2 128.0495 -6.35 129.0566 C9H7N+ 2 129.0573 -5.69 137.0144 C3H5ClFN3+ 3 137.0151 -4.92 147.0468 C9H6FN+ 1 147.0479 -7.01 148.0546 C9H7FN+ 1 148.0557 -7.71 152.0252 C9H2N3+ 2 152.0243 5.6 162.0097 C9H5ClN+ 2 162.0105 -4.94 164.0252 C10H2N3+ 2 164.0243 5.11 169.0749 C11H9N2+ 3 169.076 -6.39 170.0829 C11H10N2+ 2 170.0838 -5.56 173.0498 C10H6FN2+ 2 173.051 -6.48 182.0514 C13H7F+ 2 182.0526 -6.88 183.0594 C13H8F+ 2 183.0605 -5.94 184.0667 C13H9F+ 2 184.0683 -8.83 189.0205 C10H6ClN2+ 1 189.0214 -4.51 189.0814 C11H10FN2+ 1 189.0823 -4.65 190.0245 C9[13]CH6ClN2+ 1 190.0253 -4.2 191.0177 C10H6[37]ClN2+ 1 191.019 -6.9 196.0673 C14H9F+ 2 196.0683 -5.06 203.0362 C11H8ClN2+ 1 203.0371 -4.34 203.0716 C15H9N+ 2 203.073 -6.75 205.0517 C11H10ClN2+ 1 205.0527 -4.72 208.0551 C14H7FN+ 1 208.0557 -3.01 209.0628 C14H8FN+ 1 209.0635 -3.49 210.0661 C13[13]CH8FN+ 1 210.0674 -6.18 214.0766 C12H9FN3+ 3 214.0775 -4.13 215.0844 C12H10FN3+ 2 215.0853 -4.21 217.0204 C14H2FN2+ 2 217.0197 3.52 222.0706 C15H9FN+ 1 222.0714 -3.35 223.0784 C15H10FN+ 1 223.0792 -3.69 224.0254 C14H7ClN+ 2 224.0262 -3.31 224.0823 C14[13]CH10FN+ 1 224.0831 -3.55 229.0752 C16H9N2+ 3 229.076 -3.56 230.0472 C12H9ClN3+ 2 230.048 -3.21 230.0823 C16H10N2+ 2 230.0838 -6.59 231.0358 C15H4FN2+ 2 231.0353 2.28 231.0541 C12H10ClN3+ 1 231.0558 -7.4 232.0421 C12H9[37]ClN3+ 1 232.0455 -15.04 233.0584 C12H10[37]ClN3+ 1 233.0534 21.58 237.0928 C16H12FN+ 1 237.0948 -8.7 238.0405 C16H4N3+ 2 238.04 2.35 243.0908 C17H11N2+ 1 243.0917 -3.72 244.0316 C14H8ClFN+ 2 244.0324 -3.32 245.0367 C13[13]CH8ClFN+ 1 245.0363 1.88 246.0288 C14H8[37]ClFN+ 1 246.03 -4.81 249.0815 C16H10FN2+ 1 249.0823 -2.87 250.0887 C16H11FN2+ 1 250.0901 -5.62 251.093 C15[13]CH11FN2+ 1 251.094 -3.8 255.0681 C15H12ClN2+ 1 255.0684 -1.11 257.0358 C16H4FN3+ 2 257.0384 -9.89 258.0473 C15H10ClFN+ 2 258.048 -2.66 259.0491 C14[13]CH10ClFN+ 1 259.0519 -10.85 260.0443 C15H10[37]ClFN+ 1 260.0456 -5.19 263.0968 C17H12FN2+ 1 263.0979 -4.06 264.1037 C17H13FN2+ 1 264.1057 -7.82 265.052 C16H10ClN2+ 1 265.0527 -2.55 266.0552 C15[13]CH10ClN2+ 1 266.0566 -5.18 267.0487 C16H10[37]ClN2+ 1 267.0503 -6.06 268.0314 C17H3FN3+ 2 268.0306 3.11 270.1018 C18H12N3+ 1 270.1026 -3.04 271.1088 C18H13N3+ 1 271.1104 -5.88 273.0577 C15H11ClFN2+ 1 273.0589 -4.59 273.0811 C18H10FN2+ 1 273.0823 -4.09 274.0885 C18H11FN2+ 1 274.0901 -5.72 276.0922 C17H11FN3+ 1 276.0932 -3.48 283.0434 C16H9ClFN2+ 1 283.0433 0.56 284.0503 C16H10ClFN2+ 1 284.0511 -2.77 285.0582 C16H11ClFN2+ 1 285.0589 -2.65 286.06 C15[13]CH11ClFN2+ 1 286.0628 -9.83 287.0552 C16H11[37]ClFN2+ 1 287.0565 -4.76 289.0517 C18H10ClN2+ 1 289.0527 -3.59 289.0999 C18H12FN3+ 1 289.101 -3.73 290.1082 C18H13FN3+ 1 290.1088 -2.11 291.1166 C18H14FN3+ 1 291.1166 0.02 292.1193 C17[13]CH14FN3+ 1 292.1205 -4.13 293.1219 C16[13]C2H14FN3+ 1 293.1239 -6.8 297.0581 C17H11ClFN2+ 1 297.0589 -2.83 299.0727 C17H13ClFN2+ 1 299.0746 -6.27 306.0783 C18H13ClN3+ 1 306.0793 -3.26 307.0421 C18H9ClFN2+ 1 307.0433 -3.87 309.0582 C18H11ClFN2+ 1 309.0589 -2.27 310.0611 C17[13]CH11ClFN2+ 1 310.0628 -5.56 311.0585 C18H11[37]ClFN2+ 1 311.0565 6.28 312.0613 C16[13]CH11ClFN3+ 1 312.0659 -14.88 313.0588 C17H11[37]ClFN3+ 1 313.0596 -2.45 325.0767 C18H13ClFN3+ 1 325.0777 -3.02 326.0848 C18H14ClFN3+ 1 326.0855 -2.21 327.0861 C17[13]CH14ClFN3+ 1 327.0894 -9.96 328.0822 C18H14[37]ClFN3+ 1 328.0831 -2.54 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 128.0487 27308 10 129.0566 97352 39 137.0144 15580 6 147.0468 13304 5 148.0546 22512 9 152.0252 26332 10 162.0097 18388 7 164.0252 48156 19 169.0749 23704 9 170.0829 72072 28 173.0498 13712 5 182.0514 19260 7 183.0594 80484 32 184.0667 63304 25 189.0205 139004 55 189.0814 31504 12 190.0245 14580 5 191.0177 33920 13 196.0673 77692 31 203.0362 12872 5 203.0716 19044 7 205.0517 50464 20 208.0551 146632 58 209.0628 1057528 424 210.0661 101504 40 214.0766 24224 9 215.0844 42064 16 217.0204 36800 14 222.0706 162208 65 223.0784 693228 278 224.0254 16500 6 224.0823 72432 29 229.0752 32876 13 230.0472 56000 22 230.0823 22544 9 231.0358 16184 6 231.0541 46168 18 232.0421 17600 7 233.0584 14276 5 237.0928 16220 6 238.0405 15344 6 243.0908 37820 15 244.0316 566300 227 245.0367 99732 40 246.0288 131476 52 249.0815 1067224 428 250.0887 619828 248 251.093 68952 27 255.0681 33568 13 257.0358 34248 13 258.0473 274236 109 259.0491 29856 11 260.0443 63128 25 263.0968 45744 18 264.1037 22200 8 265.052 90736 36 266.0552 15416 6 267.0487 22816 9 268.0314 22568 9 270.1018 69588 27 271.1088 41124 16 273.0577 16336 6 273.0811 17468 7 274.0885 19268 7 276.0922 32632 13 283.0434 14304 5 284.0503 99012 39 285.0582 388908 155 286.06 54776 21 287.0552 85820 34 289.0517 86268 34 289.0999 14084 5 290.1082 351488 140 291.1166 2490616 999 292.1193 614104 246 293.1219 29824 11 297.0581 24688 9 299.0727 29112 11 306.0783 32128 12 307.0421 14552 5 309.0582 210612 84 310.0611 36120 14 311.0585 87132 34 312.0613 12948 5 313.0588 12580 5 325.0767 92092 36 326.0848 420648 168 327.0861 72532 29 328.0822 112356 45 //

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