ACCESSION: MSBNK-Athens_Univ-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
//