ACCESSION: MSBNK-Athens_Univ-AU155902
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.582 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$FOCUSED_ION: BASE_PEAK 326.0883
MS$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$SPLASH: splash10-004i-0009000000-c724b297ae99edb399d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.0337 C14H8ClFN+ 2 244.0324 5.41
  285.0611 C16H11ClFN2+ 1 285.0589 7.49
  290.1108 C18H13FN3+ 1 290.1088 6.77
  291.1188 C18H14FN3+ 1 291.1166 7.37
  292.1216 C17[13]CH14FN3+ 1 292.1205 3.77
  326.0894 C18H14ClFN3+ 1 326.0855 12.12
  327.0912 C17[13]CH14ClFN3+ 1 327.0894 5.42
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  244.0337 31104 12
  285.0611 19304 7
  290.1108 33148 13
  291.1188 154508 61
  292.1216 21908 8
  326.0894 2509768 999
  327.0912 800544 318
//