ACCESSION: MSBNK-Athens_Univ-AU228602
RECORD_TITLE: Norfludiazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
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 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 8.616 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$FOCUSED_ION: BASE_PEAK 289.0534
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0538
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$SPLASH: splash10-000i-0090000000-f9c6b81998fcebc89a82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0249 C7H7ClN+ 3 140.0262 -9.07
  142.0218 C7H7[37]ClN+ 1 142.0238 -13.75
  165.0201 C11H3NO+ 3 165.0209 -4.74
  226.0888 C14H11FN2+ 1 226.0901 -5.67
  261.0584 C14H11ClFN2+ 1 261.0589 -2.16
  263.055 C14H11[37]ClFN2+ 1 263.0565 -5.94
  289.0535 C15H11ClFN2O+ 1 289.0538 -1.25
  290.0569 C14[13]CH11ClFN2O+ 1 290.0577 -3.08
  291.0509 C15H11[37]ClFN2O+ 1 291.0514 -1.7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  140.0249 13448 25
  142.0218 3292 6
  165.0201 3604 6
  226.0888 8372 15
  261.0584 11432 21
  263.055 2892 5
  289.0535 534076 999
  290.0569 79036 147
  291.0509 138300 258
//