ACCESSION: MSBNK-Athens_Univ-AU163108
RECORD_TITLE: Flurazepam; 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 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 5.830 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$FOCUSED_ION: BASE_PEAK 388.1597
MS$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$SPLASH: splash10-014r-0009000000-1de04810a3d837039fd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.1172 C7H15N2O+ 4 143.1179 -4.96
  288.0581 C16H12ClFNO+ 4 288.0586 -1.79
  289.0626 C15[13]CH12ClFNO+ 1 289.0625 0.35
  290.0551 C16H12[37]ClFNO+ 1 290.0562 -3.69
  315.0696 C17H13ClFN2O+ 2 315.0695 0.48
  316.0725 C16[13]CH13ClFN2O+ 1 316.0734 -2.84
  317.0683 C17H13[37]ClFN2O+ 1 317.0671 3.95
  317.0819 C20H14ClN2+ 2 317.084 -6.57
  318.0868 C20H15ClN2+ 5 318.0918 -15.71
  319.0822 C19H14ClN3+ 4 319.0871 -15.35
  320.085 C18[13]CH14ClN3+ 1 320.091 -18.6
  388.1593 C21H24ClFN3O+ 1 388.1586 1.6
  389.1618 C20[13]CH24ClFN3O+ 1 389.1625 -1.81
  390.1564 C21H24[37]ClFN3O+ 1 390.1562 0.32
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  143.1172 28332 11
  288.0581 69724 28
  289.0626 12040 4
  290.0551 17320 7
  315.0696 2348476 974
  316.0725 439260 182
  317.0683 373688 155
  317.0819 747260 310
  318.0868 115112 47
  319.0822 190456 79
  320.085 15524 6
  388.1593 2407000 999
  389.1618 557128 231
  390.1564 708428 294
//