ACCESSION: MSBNK-Athens_Univ-AU163104
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.860 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$FOCUSED_ION: BASE_PEAK 388.1616
MS$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$SPLASH: splash10-014i-0049000000-aeef40f08b145e9212fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0654 C9H8N+ 3 130.0651 2.45
  131.0733 C9H9N+ 3 131.073 2.81
  134.0407 C8H5FN+ 1 134.0401 4.95
  166.0423 C9H9ClN+ 5 166.0418 3.13
  191.0383 C7H9ClFN2O+ 3 191.0382 0.64
  209.0646 C14H8FN+ 2 209.0635 5.17
  224.0878 C15H11FN+ 2 224.087 3.56
  225.096 C15H12FN+ 2 225.0948 5.39
  226.0996 C14[13]CH12FN+ 1 226.0987 3.83
  236.0763 C14H14ClF+ 4 236.0763 0.09
  244.0338 C14H8ClFN+ 5 244.0324 5.65
  245.0405 C14H9ClFN+ 5 245.0402 1.03
  246.031 C14H8[37]ClFN+ 1 246.03 3.99
  253.0912 C13H15ClFN2+ 3 253.0902 3.94
  258.0493 C15H10ClFN+ 5 258.048 5.07
  259.0558 C15H11ClFN+ 5 259.0559 -0.17
  260.0649 C15H12ClFN+ 6 260.0637 4.87
  262.0629 C15H12[37]ClFN+ 1 262.0613 6.28
  271.0451 C15H9ClFN2+ 4 271.0433 6.86
  272.029 C15H8ClFNO+ 5 272.0273 6.11
  273.0391 C15H9[37]ClFN2+ 1 273.0409 -6.68
  273.0583 C18H8FNO+ 3 273.0584 -0.44
  274.0266 C15H8[37]ClFNO+ 1 274.0249 6.2
  280.1024 C16H18ClFO+ 5 280.1025 -0.16
  285.061 C16H11ClFN2+ 3 285.0589 7.17
  287.0525 C16H11ClFNO+ 4 287.0508 6
  287.0758 C16H13ClFN2+ 3 287.0746 4.1
  288.0599 C16H12ClFNO+ 4 288.0586 4.42
  289.0554 C15H11ClFN2O+ 3 289.0538 5.22
  290.0581 C16H12[37]ClFNO+ 1 290.0562 6.46
  291.0559 C15H11[37]ClFN2O+ 1 291.0514 15.16
  295.0648 C17H12ClN2O+ 3 295.0633 5.06
  315.072 C17H13ClFN2O+ 2 315.0695 7.92
  316.0751 C20H13ClN2+ 2 316.0762 -3.41
  317.0694 C19H12ClN3+ 3 317.0714 -6.27
  318.0716 C20H13[37]ClN2+ 1 318.0738 -6.98
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  130.0654 6924 8
  131.0733 10952 13
  134.0407 10168 12
  166.0423 10924 13
  191.0383 6880 8
  209.0646 4516 5
  224.0878 6088 7
  225.096 34168 43
  226.0996 6156 7
  236.0763 10280 13
  244.0338 32444 41
  245.0405 13260 16
  246.031 7972 10
  253.0912 20592 26
  258.0493 11420 14
  259.0558 13212 16
  260.0649 46168 58
  262.0629 10700 13
  271.0451 32084 40
  272.029 33960 42
  273.0391 11192 14
  273.0583 5616 7
  274.0266 9148 11
  280.1024 4980 6
  285.061 12204 15
  287.0525 64168 81
  287.0758 21960 27
  288.0599 60640 76
  289.0554 26648 33
  290.0581 17092 21
  291.0559 5232 6
  295.0648 5304 6
  315.072 789372 999
  316.0751 110588 139
  317.0694 165640 209
  318.0716 14680 18
//