ACCESSION: MSBNK-Eawag-EQ302302
RECORD_TITLE: Midazolam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3023

CH$NAME: Midazolam
CH$NAME: 8-chloranyl-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₃ClFN₃
CH$EXACT_MASS: 325.07820
CH$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$LINK: KEGG C07524
CH$LINK: PUBCHEM CID:4192
CH$LINK: INCHIKEY DDLIGBOFAVUZHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4047
CH$LINK: COMPTOX DTXSID5023320

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.086
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0019000000-00c3c9e2813a454acda1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  209.064 C14H8FN+ 1 209.0635 2.21
  244.0326 C14H8ClFN+ 1 244.0324 0.77
  249.0821 C16H10FN2+ 1 249.0823 -0.81
  250.0903 C16H11FN2+ 1 250.0901 1.05
  258.0482 C15H10ClFN+ 1 258.048 0.65
  285.0591 C16H11ClFN2+ 1 285.0589 0.45
  290.109 C18H13FN3+ 1 290.1088 0.65
  291.1168 C18H14FN3+ 1 291.1166 0.46
  306.0796 C18H13ClN3+ 1 306.0793 1.17
  309.0598 C18H11ClFN2+ 1 309.0589 2.88
  325.0788 C18H13ClFN3+ 1 325.0777 3.65
  326.0856 C18H14ClFN3+ 1 326.0855 0.43
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  209.064 923737.3 1
  244.0326 14514670.7 20
  249.0821 2981901.6 4
  250.0903 918547.2 1
  258.0482 2128515.6 2
  285.0591 7822763.4 10
  290.109 14894919.8 20
  291.1168 48034469 66
  306.0796 1000625.4 1
  309.0598 2332316.7 3
  325.0788 786793.4 1
  326.0856 722258843.5 999
//