ACCESSION: MSBNK-Athens_Univ-AU163109
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.829 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$FOCUSED_ION: BASE_PEAK 388.1591
MS$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$SPLASH: splash10-014i-0019000000-c7d2b2ea83840ba98936
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.1172 C7H15N2O+ 4 143.1179 -4.99
  225.094 C15H12FN+ 3 225.0948 -3.57
  244.0315 C17H5FO+ 5 244.0319 -1.59
  253.0881 C19H11N+ 3 253.0886 -1.89
  258.047 C18H7FO+ 5 258.0475 -1.92
  260.0629 C18H9FO+ 5 260.0632 -1.1
  271.0422 C21H5N+ 3 271.0417 2.09
  272.0263 C18H7ClN+ 5 272.0262 0.46
  287.0502 C19H10ClN+ 4 287.0496 1.91
  287.0735 C19H10FNO+ 2 287.0741 -2.22
  288.0582 C16H12ClFNO+ 4 288.0586 -1.37
  289.0615 C15[13]CH12ClFNO+ 1 289.0625 -3.56
  290.0554 C21H8NO+ 5 290.06 -15.93
  291.0591 C20[13]CH8NO+ 1 291.0639 -16.63
  315.0712 C17H13ClFN2O+ 2 315.0695 5.25
  316.0725 C20H13ClN2+ 4 316.0762 -11.72
  317.0676 C19H12ClN3+ 4 317.0714 -12.04
  318.0698 C18[13]CH12ClN3+ 1 318.0753 -17.34
  318.0839 C21H15ClO+ 3 318.0806 10.27
  319.0821 C19H14ClN3+ 4 319.0871 -15.69
  388.1583 C21H24ClFN3O+ 1 388.1586 -0.91
  389.1617 C20[13]CH24ClFN3O+ 1 389.1625 -2.26
  390.1561 C21H24[37]ClFN3O+ 1 390.1562 -0.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  143.1172 27668 11
  225.094 18468 7
  244.0315 19612 7
  253.0881 18228 7
  258.047 13100 5
  260.0629 50792 20
  271.0422 19248 7
  272.0263 37632 14
  287.0502 47700 18
  287.0735 33624 13
  288.0582 485344 193
  289.0615 88072 35
  290.0554 112508 44
  291.0591 14168 5
  315.0712 2510072 999
  316.0725 1024764 407
  317.0676 1389112 552
  318.0698 94564 37
  318.0839 68896 27
  319.0821 130284 51
  388.1583 94864 37
  389.1617 22924 9
  390.1561 25560 10
//