ACCESSION: MSBNK-Eawag-EQ371902
RECORD_TITLE: 7-amino-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 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 CID:92294
CH$LINK: INCHIKEY LTCDLGUFORGHGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83325
CH$LINK: COMPTOX DTXSID40187682

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
//