ACCESSION: MSBNK-Athens_Univ-AU163110
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 388.1595
MS$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$SPLASH: splash10-014i-0059000000-99324cc1e97793de7be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0644 C9H8N+ 3 130.0651 -5.66
  131.0722 C9H9N+ 3 131.073 -5.59
  134.0393 C8H5FN+ 2 134.0401 -5.93
  150.0095 C6HFN3O+ 5 150.0098 -2.42
  162.0342 C12H4N+ 3 162.0338 2.04
  166.041 C7H5FN3O+ 5 166.0411 -0.85
  191.0363 C13H5NO+ 3 191.0366 -1.46
  209.0628 C14H8FN+ 3 209.0635 -3.37
  211.078 C14H10FN+ 3 211.0792 -5.48
  224.0858 C15H11FN+ 3 224.087 -5.16
  225.0942 C15H12FN+ 3 225.0948 -2.65
  226.0973 C14[13]CH12FN+ 1 226.0987 -6.34
  236.0734 C15H9FN2+ 3 236.0744 -4.32
  244.0318 C17H5FO+ 5 244.0319 -0.4
  245.0383 C15H4FN3+ 5 245.0384 -0.34
  252.0811 C19H10N+ 3 252.0808 1.26
  253.089 C19H11N+ 3 253.0886 1.5
  254.0921 C18[13]CH11N+ 1 254.0925 -1.63
  258.0472 C18H7FO+ 5 258.0475 -1.19
  259.0536 C16H6FN3+ 5 259.054 -1.46
  260.063 C18H9FO+ 5 260.0632 -0.75
  261.0653 C14[13]CH12ClFN+ 1 261.0676 -8.94
  271.043 C18H6FNO+ 3 271.0428 0.67
  272.0269 C15H8ClFNO+ 5 272.0273 -1.35
  272.046 C14[13]CH9ClFN2+ 1 272.0472 -4.27
  273.0373 C14[13]CH8ClFNO+ 1 273.0312 22.17
  273.0541 C21H7N+ 4 273.0573 -11.8
  274.0235 C15H8[37]ClFNO+ 1 274.0249 -4.96
  280.0996 C20H12N2+ 5 280.0995 0.4
  285.0581 C19H8FNO+ 2 285.0584 -1.06
  287.0505 C16H11ClFNO+ 4 287.0508 -1.11
  287.0737 C19H10FNO+ 2 287.0741 -1.34
  288.0577 C19H11ClN+ 4 288.0575 0.78
  289.0534 C15H11ClFN2O+ 3 289.0538 -1.5
  290.0553 C19H11[37]ClN+ 1 290.0551 0.69
  291.0548 C15H11[37]ClFN2O+ 1 291.0514 11.4
  295.0626 C17H12ClN2O+ 5 295.0633 -2.37
  315.07 C17H13ClFN2O+ 2 315.0695 1.59
  316.0726 C20H13ClN2+ 4 316.0762 -11.34
  317.0668 C19H12ClN3+ 4 317.0714 -14.47
  318.0696 C18[13]CH12ClN3+ 1 318.0753 -17.88
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  130.0644 23336 9
  131.0722 48556 19
  134.0393 41656 16
  150.0095 17856 7
  162.0342 18524 7
  166.041 45304 18
  191.0363 21424 8
  209.0628 16132 6
  211.078 15180 6
  224.0858 24108 9
  225.0942 169348 67
  226.0973 19688 7
  236.0734 42348 16
  244.0318 150320 60
  245.0383 55512 22
  252.0811 14656 5
  253.089 88616 35
  254.0921 14240 5
  258.0472 52680 21
  259.0536 59444 23
  260.063 208152 83
  261.0653 30028 12
  271.043 153476 61
  272.0269 160268 64
  272.046 21400 8
  273.0373 43468 17
  273.0541 18520 7
  274.0235 38492 15
  280.0996 20508 8
  285.0581 51464 20
  287.0505 301288 120
  287.0737 74492 29
  288.0577 293384 117
  289.0534 105324 42
  290.0553 75748 30
  291.0548 16576 6
  295.0626 27288 10
  315.07 2493740 999
  316.0726 594892 238
  317.0668 857948 343
  318.0696 66284 26
//