ACCESSION: MSBNK-Athens_Univ-AU228658
RECORD_TITLE: Norfludiazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2018.12.20
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2286

CH$NAME: Norfludiazepam
CH$NAME: Norflurazepam
CH$NAME: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀ClFN₂O
CH$EXACT_MASS: 288.0465688
CH$SMILES: c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)Cl)F
CH$IUPAC: InChI=1S/C15H10ClFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
CH$LINK: CAS 2886-65-9
CH$LINK: CHEBI 135197
CH$LINK: PUBCHEM CID:4540
CH$LINK: INCHIKEY UVCOILFBWYKHHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4381
CH$LINK: COMPTOX DTXSID30183057

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 8.512 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 287.0387
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014i-0090000000-2602ce3a9ac70ccb0009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  259.0198 C14H7ClFNO- 1 259.0206 -2.91
  260.0266 C14H8ClFNO- 1 260.0284 -6.96
  261.0209 C14H7[37]ClFNO- 1 261.0171 14.68
  267.0326 C15H8ClN2O- 1 267.0331 -1.66
  268.0383 C14[13]CH8ClN2O- 1 268.0359 8.89
  269.0296 C15H8[37]ClN2O- 1 269.0296 0.27
  287.0411 C15H9ClFN2O- 1 287.0393 6.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  259.0198 1592 328
  260.0266 440 90
  261.0209 420 86
  267.0326 4836 999
  268.0383 900 185
  269.0296 1240 256
  287.0411 344 71
//