ACCESSION: MSBNK-Athens_Univ-AU155908
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 2.018 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$FOCUSED_ION: BASE_PEAK 326.0868
MS$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$SPLASH: splash10-004i-0029000000-bade8460f5ebb9b52d96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  244.0318 C14H8ClFN+ 2 244.0324 -2.19
  246.0289 C14H8[37]ClFN+ 1 246.03 -4.57
  249.0817 C16H10FN2+ 1 249.0823 -2.41
  285.0586 C16H11ClFN2+ 1 285.0589 -1.3
  290.1084 C18H13FN3+ 1 290.1088 -1.52
  291.1163 C18H14FN3+ 1 291.1166 -1.11
  292.1194 C17[13]CH14FN3+ 1 292.1205 -3.88
  326.0899 C18H14ClFN3+ 1 326.0855 13.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  244.0318 67020 26
  246.0289 18004 7
  249.0817 14080 5
  285.0586 40432 16
  290.1084 77740 30
  291.1163 362132 143
  292.1194 48388 19
  326.0899 2513280 999
//