ACCESSION: MSBNK-Athens_Univ-AU163102
RECORD_TITLE: Flurazepam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.878 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$FOCUSED_ION: BASE_PEAK 388.1612
MS$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$SPLASH: splash10-014r-0009000000-5a2839fdce5817956437
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.1183 C4H18ClN3+ 4 143.1184 -0.35
  288.0604 C16H12ClFNO+ 4 288.0586 6.17
  289.0647 C15[13]CH12ClFNO+ 1 289.0625 7.46
  290.0572 C16H12[37]ClFNO+ 1 290.0562 3.33
  315.0717 C17H13ClFN2O+ 2 315.0695 6.97
  316.0744 C16[13]CH13ClFN2O+ 1 316.0734 3.22
  317.07 C17H13[37]ClFN2O+ 1 317.0671 9.03
  317.0846 C17H15ClFN2O+ 2 317.0851 -1.74
  318.0891 C20H15ClN2+ 2 318.0918 -8.47
  319.0841 C19H14ClN3+ 3 319.0871 -9.31
  320.0882 C18[13]CH14ClN3+ 1 320.091 -8.76
  388.1615 C21H24ClFN3O+ 1 388.1586 7.45
  389.1644 C20[13]CH24ClFN3O+ 1 389.1625 4.74
  390.1588 C21H24[37]ClFN3O+ 1 390.1562 6.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  143.1183 6460 11
  288.0604 18164 33
  289.0647 3664 6
  290.0572 4336 7
  315.0717 549792 999
  316.0744 79156 143
  317.07 97064 176
  317.0846 128528 233
  318.0891 26340 47
  319.0841 36048 65
  320.0882 3032 5
  388.1615 491200 892
  389.1644 106692 193
  390.1588 120016 218
//