MassBank Record: AU155905

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Midazolam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155905
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 8.624 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$FOCUSED_ION: BASE_PEAK 326.0891 MS$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: splash10-05fs-0290000000-ee126555f849ecfff795 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0548 C9H7+ 3 115.0542 5.03 120.037 C8H5F+ 1 120.037 0.16 121.0454 C8H6F+ 1 121.0448 4.65 122.0409 C7H5FN+ 1 122.0401 7.01 127.042 C9H5N+ 2 127.0417 2.89 128.0501 C9H6N+ 2 128.0495 5.21 129.0582 C3H11ClFN2+ 2 129.0589 -5.85 133.0509 C5H10ClN2+ 1 133.0527 -13.85 137.0159 C8H6Cl+ 3 137.0153 4.93 138.0115 C7H5ClN+ 2 138.0105 7.32 140.0501 C10H6N+ 2 140.0495 4.77 142.066 C4H12ClFN2+ 2 142.0668 -5.04 143.0736 C10H9N+ 2 143.073 4.57 146.0406 C9H5FN+ 1 146.0401 3.74 146.0608 C6H11ClN2+ 1 146.0605 1.94 147.0487 C9H6FN+ 1 147.0479 5.37 148.0561 C9H7FN+ 1 148.0557 2.89 152.027 C8H7ClN+ 2 152.0262 5.62 153.0452 C10H5N2+ 3 153.0447 3.33 153.0572 C11H7N+ 2 153.0573 -0.39 154.0241 C11H3F+ 1 154.0213 17.74 154.0416 C8H9ClN+ 2 154.0418 -1.36 154.0526 C10H6N2+ 3 154.0525 0.14 155.0612 C4H11ClFN3+ 3 155.062 -4.93 162.0115 C9H5ClN+ 2 162.0105 6.29 162.0724 C10H9FN+ 1 162.0714 6.2 163.007 C8H4ClN2+ 1 163.0058 7.91 163.0181 C9H6ClN+ 2 163.0183 -1.31 163.0553 C7H11ClFN+ 3 163.0559 -3.16 164.0065 C12HF+ 1 164.0057 4.92 164.0269 C9H7ClN+ 2 164.0262 4.37 164.0627 C13H8+ 3 164.0621 3.69 165.0047 C11FN+ 2 165.0009 23.03 165.0153 C12H2F+ 1 165.0135 10.74 165.0697 C8H8FN3+ 3 165.0697 0.1 166.0243 C12H3F+ 1 166.0213 17.6 168.0688 C11H8N2+ 3 168.0682 3.55 169.0768 C11H9N2+ 3 169.076 4.64 170.0849 C5H14ClFN3+ 2 170.0855 -3.68 171.0572 C7H10ClN3+ 2 171.0558 8.56 171.0888 C11H11N2+ 1 171.0917 -16.57 173.0522 C9H11ClF+ 2 173.0528 -3.44 174.0597 C9H12ClF+ 2 174.0606 -5.18 175.0568 C8H11ClFN+ 3 175.0559 5.42 176.0629 C8H12ClFN+ 3 176.0637 -4.3 177.0224 C9H6ClN2+ 1 177.0214 5.64 177.0585 C7H11ClFN2+ 2 177.0589 -2.24 178.0431 C10H9ClN+ 2 178.0418 7.2 178.063 C13H8N+ 2 178.0651 -12.06 180.022 C12H3FN+ 1 180.0244 -13.42 180.0574 C10H11ClN+ 2 180.0575 -0.16 181.0187 C11H2FN2+ 2 181.0197 -5.29 181.0463 C13H6F+ 1 181.0448 8.45 182.054 C13H7F+ 1 182.0526 7.39 183.0617 C13H8F+ 1 183.0605 6.7 184.0682 C13H9F+ 2 184.0683 -0.5 185.0723 C8H12ClN3+ 2 185.0714 4.89 186.0491 C9H10ClFN+ 3 186.048 5.59 187.067 C11H8FN2+ 2 187.0666 2.32 189.023 C10H6ClN2+ 1 189.0214 8.41 189.0833 C11H10FN2+ 1 189.0823 5.37 190.0268 C10H7ClN2+ 1 190.0292 -12.8 190.0662 C8H12ClFN2+ 2 190.0668 -2.86 191.0196 C13H2FN+ 1 191.0166 15.68 195.0612 C14H8F+ 1 195.0605 3.81 195.08 C12H9N3+ 2 195.0791 4.52 196.0699 C14H9F+ 1 196.0683 8.09 196.0883 C12H10N3+ 1 196.0869 7.19 197.0725 C9H12ClN3+ 2 197.0714 5.38 198.0726 C13H9FN+ 1 198.0714 6.49 200.0652 C10H12ClFN+ 3 200.0637 7.59 201.0589 C9H11ClFN2+ 2 201.0589 -0.28 202.0665 C9H12ClFN2+ 2 202.0668 -1.03 203.0386 C11H8ClN2+ 1 203.0371 7.6 203.0742 C9H13ClFN2+ 2 203.0746 -2.08 204.0471 C11H9ClN2+ 1 204.0449 11.07 204.0804 C15H10N+ 2 204.0808 -1.68 205.0539 C11H10ClN2+ 1 205.0527 5.81 207.0525 C10H10ClN3+ 2 207.0558 -15.89 208.0575 C14H7FN+ 1 208.0557 8.66 209.0654 C14H8FN+ 1 209.0635 8.9 210.0694 C14H9FN+ 1 210.0714 -9.2 211.0775 C14H10FN+ 1 211.0792 -8.02 214.0782 C17H10+ 3 214.0777 2.15 215.0869 C17H11+ 2 215.0855 6.33 216.0871 C10H14ClFN2+ 1 216.0824 21.6 217.023 C13H7ClF+ 2 217.0215 7.18 218.0271 C14H3FN2+ 2 218.0275 -1.8 219.0203 C13H2FN3+ 3 219.0227 -10.97 220.077 C12H13ClN2+ 1 220.0762 3.8 221.065 C15H8FN+ 1 221.0635 6.82 222.0734 C15H9FN+ 1 222.0714 9.09 223.081 C15H10FN+ 1 223.0792 7.96 224.0277 C14H7ClN+ 2 224.0262 7.06 224.0852 C15H11FN+ 1 224.087 -8.11 225.09 C15H12FN+ 1 225.0948 -21.46 226.0249 C17H3F+ 2 226.0213 15.63 226.068 C11H12ClFN2+ 2 226.0668 5.57 227.0751 C11H13ClFN2+ 2 227.0746 2.17 228.0707 C15H13Cl+ 3 228.07 3.02 229.0779 C15H14Cl+ 3 229.0779 0.21 230.0495 C12H9ClN3+ 2 230.048 6.8 230.084 C16H10N2+ 2 230.0838 0.51 231.0396 C14H9ClF+ 2 231.0371 10.81 231.0572 C12H10ClN3+ 2 231.0558 6.04 231.0926 C16H11N2+ 1 231.0917 3.92 232.0351 C13H8ClFN+ 2 232.0324 11.74 232.0568 C16H7FN+ 1 232.0557 4.92 233.0649 C16H8FN+ 1 233.0635 6.01 234.0718 C16H9FN+ 1 234.0714 1.83 235.0802 C16H10FN+ 1 235.0792 4.21 236.0842 C16H11FN+ 1 236.087 -11.71 237.0962 C16H12FN+ 1 237.0948 5.91 238.0433 C15H9ClN+ 2 238.0418 6.3 238.0686 C12H12ClFN2+ 2 238.0668 7.95 240.0404 C18H5F+ 2 240.037 14.4 240.082 C12H14ClFN2+ 2 240.0824 -1.63 241.0235 C15H7ClF+ 2 241.0215 8.32 242.0196 C14H6ClFN+ 2 242.0167 11.83 242.0852 C11H14ClFN3+ 2 242.0855 -0.96 243.0243 C14H7ClFN+ 2 243.0246 -1.08 243.0933 C17H11N2+ 1 243.0917 6.81 244.0341 C14H8ClFN+ 2 244.0324 6.88 244.0978 C17H12N2+ 1 244.0995 -6.79 245.0408 C14H9ClFN+ 2 245.0402 2.54 246.0311 C13H8ClFN2+ 1 246.0355 -17.63 247.0389 C13H9ClFN2+ 1 247.0433 -17.75 247.0694 C15H13ClF+ 2 247.0684 3.77 248.0762 C15H14ClF+ 2 248.0763 -0.16 249.0847 C16H10FN2+ 1 249.0823 9.9 250.0907 C16H11FN2+ 1 250.0901 2.59 251.0964 C16H12FN2+ 1 251.0979 -5.83 253.078 C17H14Cl+ 3 253.0779 0.62 254.0829 C18H10N2+ 2 254.0838 -3.75 255.0711 C15H12ClN2+ 1 255.0684 10.73 256.0345 C15H8ClFN+ 2 256.0324 8.47 256.0754 C15H13ClN2+ 1 256.0762 -2.87 257.0383 C16H4FN3+ 2 257.0384 -0.46 258.05 C15H10ClFN+ 2 258.048 7.8 259.0512 C16H6FN3+ 2 259.054 -10.77 260.0475 C14H10ClFN2+ 1 260.0511 -13.73 261.0489 C18H10Cl+ 2 261.0466 9.15 261.084 C17H10FN2+ 1 261.0823 6.67 262.0913 C17H11FN2+ 1 262.0901 4.56 263.1 C17H12FN2+ 1 263.0979 8.09 264.1058 C17H13FN2+ 1 264.1057 0.44 265.0549 C16H10ClN2+ 1 265.0527 8.42 266.0588 C16H11ClN2+ 1 266.0605 -6.46 267.0516 C15H10ClN3+ 1 267.0558 -15.81 268.0347 C16H8ClFN+ 2 268.0324 8.78 269.0408 C16H9ClFN+ 2 269.0402 2.06 270.0356 C15H8ClFN2+ 1 270.0355 0.41 270.1045 C18H12N3+ 1 270.1026 7.2 271.0439 C15H9ClFN2+ 1 271.0433 2.42 271.1111 C18H13N3+ 1 271.1104 2.48 272.0532 C15H10ClFN2+ 1 272.0511 7.59 272.1182 C18H14N3+ 1 272.1182 -0.21 273.0605 C15H11ClFN2+ 1 273.0589 5.65 273.0843 C18H10FN2+ 1 273.0823 7.67 274.0913 C18H11FN2+ 1 274.0901 4.47 275.0916 C18H12FN2+ 2 275.0979 -22.79 276.0951 C17H11FN3+ 1 276.0932 7.19 277.0983 C17H12FN3+ 1 277.101 -9.74 283.0458 C16H9ClFN2+ 1 283.0433 8.98 284.0532 C16H10ClFN2+ 1 284.0511 7.37 285.0608 C16H11ClFN2+ 1 285.0589 6.52 286.0521 C15H10ClFN3+ 1 286.0542 -7.16 287.058 C15H11ClFN3+ 1 287.062 -14.07 288.095 C18H11FN3+ 1 288.0932 6.41 289.0337 C17H8ClN3+ 1 289.0401 -22.18 289.0551 C18H10ClN2+ 1 289.0527 8.23 289.1036 C18H12FN3+ 1 289.101 9 290.0576 C18H11ClN2+ 1 290.0605 -10.04 290.1109 C18H13FN3+ 1 290.1088 7.34 291.0526 C17H10ClN3+ 1 291.0558 -10.78 291.1194 C18H14FN3+ 1 291.1166 9.49 292.0616 C17H11ClN3+ 1 292.0636 -6.83 297.061 C17H11ClFN2+ 1 297.0589 7.1 299.0758 C17H13ClFN2+ 1 299.0746 3.98 306.0828 C18H13ClN3+ 1 306.0793 11.69 307.0455 C18H9ClFN2+ 1 307.0433 7.13 308.0516 C18H10ClFN2+ 1 308.0511 1.71 309.061 C18H11ClFN2+ 1 309.0589 6.72 310.0623 C18H12ClFN2+ 1 310.0668 -14.46 311.0615 C17H11ClFN3+ 1 311.062 -1.73 312.0641 C17H12ClFN3+ 1 312.0698 -18.41 325.0798 C18H13ClFN3+ 1 325.0777 6.63 326.0872 C18H14ClFN3+ 1 326.0855 5.42 PK$NUM_PEAK: 188 PK$PEAK: m/z int. rel.int. 115.0548 3580 6 120.037 3348 5 121.0454 9340 15 122.0409 4696 8 127.042 8568 14 128.0501 42600 72 129.0582 81908 139 133.0509 3348 5 137.0159 19924 33 138.0115 3604 6 140.0501 3352 5 142.066 4364 7 143.0736 4264 7 146.0406 12684 21 146.0608 4232 7 147.0487 24848 42 148.0561 14976 25 152.027 16704 28 153.0452 8680 14 153.0572 3180 5 154.0241 3856 6 154.0416 4468 7 154.0526 4612 7 155.0612 15908 27 162.0115 27484 46 162.0724 4508 7 163.007 20168 34 163.0181 21128 36 163.0553 3412 5 164.0065 11752 20 164.0269 21052 35 164.0627 8120 13 165.0047 5836 9 165.0153 6372 10 165.0697 3160 5 166.0243 6920 11 168.0688 4788 8 169.0768 14068 23 170.0849 30100 51 171.0572 2972 5 171.0888 3516 5 173.0522 11976 20 174.0597 6664 11 175.0568 3876 6 176.0629 4008 6 177.0224 9888 16 177.0585 17384 29 178.0431 6748 11 178.063 2980 5 180.022 6788 11 180.0574 4628 7 181.0187 3244 5 181.0463 6544 11 182.054 54580 93 183.0617 129260 220 184.0682 34844 59 185.0723 4580 7 186.0491 9604 16 187.067 4420 7 189.023 93368 159 189.0833 6796 11 190.0268 10364 17 190.0662 3800 6 191.0196 24772 42 195.0612 6292 10 195.08 4248 7 196.0699 65832 112 196.0883 7916 13 197.0725 9692 16 198.0726 3760 6 200.0652 4184 7 201.0589 9800 16 202.0665 24236 41 203.0386 6300 10 203.0742 39036 66 204.0471 3120 5 204.0804 13372 22 205.0539 7652 13 207.0525 3584 6 208.0575 103208 175 209.0654 437364 745 210.0694 51324 87 211.0775 7644 13 214.0782 5684 9 215.0869 16752 28 216.0871 3424 5 217.023 34588 58 218.0271 4752 8 219.0203 8784 14 220.077 10688 18 221.065 11700 19 222.0734 278024 473 223.081 468172 797 224.0277 10152 17 224.0852 56616 96 225.09 4784 8 226.0249 3200 5 226.068 7828 13 227.0751 8916 15 228.0707 4944 8 229.0779 42776 72 230.0495 8348 14 230.084 18060 30 231.0396 3672 6 231.0572 13200 22 231.0926 9288 15 232.0351 3980 6 232.0568 8760 14 233.0649 15920 27 234.0718 6384 10 235.0802 6940 11 236.0842 9240 15 237.0962 16404 27 238.0433 10488 17 238.0686 5592 9 240.0404 3536 6 240.082 3012 5 241.0235 6316 10 242.0196 6824 11 242.0852 6572 11 243.0243 6756 11 243.0933 25124 42 244.0341 38528 65 244.0978 5004 8 245.0408 22200 37 246.0311 11284 19 247.0389 4832 8 247.0694 5016 8 248.0762 5596 9 249.0847 586260 999 250.0907 176084 300 251.0964 24520 41 253.078 7560 12 254.0829 3328 5 255.0711 48656 82 256.0345 6720 11 256.0754 7676 13 257.0383 26808 45 258.05 92588 157 259.0512 15560 26 260.0475 23932 40 261.0489 3060 5 261.084 4872 8 262.0913 4708 8 263.1 19936 33 264.1058 7312 12 265.0549 28076 47 266.0588 5260 8 267.0516 7492 12 268.0347 8144 13 269.0408 4324 7 270.0356 3884 6 270.1045 24992 42 271.0439 5052 8 271.1111 11416 19 272.0532 4432 7 272.1182 3004 5 273.0605 6060 10 273.0843 15984 27 274.0913 9276 15 275.0916 3908 6 276.0951 23876 40 277.0983 3720 6 283.0458 23944 40 284.0532 38052 64 285.0608 39540 67 286.0521 10352 17 287.058 11520 19 288.095 6768 11 289.0337 3576 6 289.0551 71172 121 289.1036 5392 9 290.0576 15132 25 290.1109 42956 73 291.0526 20008 34 291.1194 300224 511 292.0616 3736 6 297.061 6312 10 299.0758 4344 7 306.0828 3464 5 307.0455 23916 40 308.0516 6444 10 309.061 31312 53 310.0623 8488 14 311.0615 15700 26 312.0641 3404 5 325.0798 15820 26 326.0872 7860 13 //