ACCESSION: MSBNK-Athens_Univ-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
//