MassBank Record: EQ371902



 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371902
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3719

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: 283.11209 CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F CH$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 92294 CH$LINK: INCHIKEY LTCDLGUFORGHGY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 83325
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1182 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-001i-0090000000-caa5760c370b0d97c93d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.0238 C7H4FO+ 1 123.0241 -2.03 135.0914 C8H11N2+ 1 135.0917 -2.18 148.0627 C8H8N2O+ 1 148.0631 -2.6 161.0704 C9H9N2O+ 1 161.0709 -3.1 163.0863 C9H11N2O+ 1 163.0866 -2.02 226.0894 C14H11FN2+ 1 226.0901 -3.18 227.0974 C14H12FN2+ 1 227.0979 -2.08 236.1176 C15H14N3+ 1 236.1182 -2.68 256.124 C15H15FN3+ 1 256.1245 -1.92 264.1126 C16H14N3O+ 1 264.1131 -2.15 284.1187 C16H15FN3O+ 1 284.1194 -2.28 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 123.0238 3646017 4 135.0914 13593191 17 148.0627 3549929 4 161.0704 1955395.1 2 163.0863 12783380 16 226.0894 1734848.8 2 227.0974 8399446 11 236.1176 3237752.5 4 256.124 18064250 23 264.1126 12304280 16 284.1187 760631424 999 //