ACCESSION: MSBNK-Athens_Univ-AU163103
RECORD_TITLE: Flurazepam; 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 1631

CH$NAME: Flurazepam
CH$NAME: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₃ClFN₃O
CH$EXACT_MASS: 387.1513683
CH$SMILES: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl
CH$IUPAC: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
CH$LINK: CAS 17617-23-1
CH$LINK: KEGG D00329
CH$LINK: PUBCHEM CID:3393
CH$LINK: INCHIKEY SAADBVWGJQAEFS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3276
CH$LINK: COMPTOX DTXSID1023071

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 6.881 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$FOCUSED_ION: BASE_PEAK 388.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1586
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$SPLASH: splash10-014i-0009000000-ef2f40465f355c7e04c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.1179 C7H15N2O+ 4 143.1179 0.36
  260.0653 C15H12ClFN+ 5 260.0637 6.15
  272.0288 C15H8ClFNO+ 5 272.0273 5.4
  287.0525 C16H11ClFNO+ 4 287.0508 6.04
  287.0757 C16H13ClFN2+ 3 287.0746 4.05
  288.0606 C16H12ClFNO+ 4 288.0586 7.06
  290.0575 C16H12[37]ClFNO+ 1 290.0562 4.37
  315.072 C17H13ClFN2O+ 2 315.0695 8.04
  316.0749 C20H13ClN2+ 2 316.0762 -3.89
  317.0699 C19H12ClN3+ 3 317.0714 -4.89
  318.0729 C16H14ClFN3O+ 5 318.0804 -23.54
  318.0875 C21H15ClO+ 4 318.0806 21.84
  319.0844 C19H14ClN3+ 3 319.0871 -8.27
  388.1613 C21H24ClFN3O+ 1 388.1586 6.91
  390.1584 C21H24[37]ClFN3O+ 1 390.1562 5.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  143.1179 5684 5
  260.0653 11972 10
  272.0288 7272 6
  287.0525 10092 9
  287.0757 6892 6
  288.0606 90164 81
  290.0575 23372 21
  315.072 1100292 999
  316.0749 162020 147
  317.0699 218832 198
  318.0729 20404 18
  318.0875 17036 15
  319.0844 22880 20
  388.1613 17532 15
  390.1584 5664 5
//