MassBank Record: MSBNK-Eawag-EQ368102
ACCESSION: MSBNK-Eawag-EQ368102
RECORD_TITLE: Flunitrazepam; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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 3681
CH$NAME: Flunitrazepam
CH$NAME: 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.08627
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS
1622-62-4
CH$LINK: PUBCHEM
CID:3380
CH$LINK: INCHIKEY
PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3263
CH$LINK: COMPTOX
DTXSID7023065
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 7.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 314.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
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$SPLASH: splash10-03di-0009000000-52198b26a21902b1164d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.024 C7H4FO+ 1 123.0241 -0.81
165.0659 C8H9N2O2+ 1 165.0659 0.16
191.0453 C9H7N2O3+ 1 191.0451 0.69
193.0608 C9H9N2O3+ 1 193.0608 -0.04
211.0794 C14H10FN+ 1 211.0792 1.19
227.0735 C14H10FNO+ 1 227.0741 -2.44
228.0819 C14H11FNO+ 1 228.0819 0.09
240.0692 C14H9FN2O+ 1 240.0693 -0.68
240.1053 C15H13FN2+ 1 240.1057 -1.74
256.1003 C15H13FN2O+ 1 256.1006 -1.18
257.0724 C14H10FN2O2+ 1 257.0721 1.08
267.0925 C16H12FN2O+ 1 267.0928 -1.19
268.1005 C16H13FN2O+ 1 268.1006 -0.42
283.088 C16H12FN2O2+ 1 283.0877 0.91
286.0986 C15H13FN3O2+ 1 286.0986 -0.25
300.0906 C16H13FN2O3+ 1 300.0905 0.29
314.0933 C16H13FN3O3+ 1 314.0935 -0.66
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
123.024 1779760.5 2
165.0659 3144333.5 3
191.0453 951849.9 1
193.0608 3170688 3
211.0794 1316840.1 1
227.0735 936564.5 1
228.0819 1082989.1 1
240.0692 2853820.5 3
240.1053 1724049.5 2
256.1003 1832258.8 2
257.0724 3022046.5 3
267.0925 1765411.8 2
268.1005 46091348 55
283.088 1250334.6 1
286.0986 15547593 18
300.0906 14063861 17
314.0933 822724992 999
//