ACCESSION: MSBNK-Athens_Univ-AU159602
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1596

CH$NAME: 7-amino-flunitrazepam
CH$NAME: 7-Aminoflunitrazepam
CH$NAME: 7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄FN₃O
CH$EXACT_MASS: 283.1120903
CH$SMILES: CN1C2=CC=C(N)C=C2C(=NCC1=O)C1=CC=CC=C1F
CH$IUPAC: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
CH$LINK: CAS 34084-50-9
CH$LINK: PUBCHEM CID:92294
CH$LINK: INCHIKEY LTCDLGUFORGHGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83325
CH$LINK: COMPTOX DTXSID40187682

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 5.2 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$FOCUSED_ION: BASE_PEAK 284.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0090000000-8b528189821bc64ffcbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0232 C10H3+ 2 123.0229 2.4
  135.0908 C8H11N2+ 2 135.0917 -6.4
  163.0854 C9H11N2O+ 1 163.0866 -7.1
  227.0968 C14H12FN2+ 1 227.0979 -4.9
  236.1173 C15H14N3+ 1 236.1182 -4
  256.124 C15H15FN3+ 1 256.1245 -1.68
  257.1268 C14[13]CH15FN3+ 1 257.1274 -2.33
  264.1123 C16H14N3O+ 1 264.1131 -3.1
  284.1198 C16H15FN3O+ 1 284.1194 1.51
  285.1225 C15[13]CH15FNO3+ 1 285.1224 0.35
  286.1252 C14[13]C2H15FNO3+ 1 286.1252 0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.0232 7832 3
  135.0908 69660 28
  163.0854 36000 14
  227.0968 54752 22
  236.1173 17876 7
  256.124 86356 34
  257.1268 14352 5
  264.1123 35524 14
  284.1198 2493296 999
  285.1225 493196 197
  286.1252 27960 11
//