ACCESSION: MSBNK-Eawag-EQ368302
RECORD_TITLE: Nitrazepam; 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 3683

CH$NAME: Nitrazepam
CH$NAME: 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁N₃O₃
CH$EXACT_MASS: 281.08004
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
CH$LINK: CAS 146-22-5
CH$LINK: CHEBI 7581
CH$LINK: KEGG C07487
CH$LINK: PUBCHEM CID:4506
CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4350
CH$LINK: COMPTOX DTXSID5023372

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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 282.0873
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$SPLASH: splash10-001i-0090000000-02d4e0b73c57e157d6b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.95
  158.0477 C9H6N2O+ 1 158.0475 1.37
  176.0455 C8H6N3O2+ 1 176.0455 0.32
  196.0759 C13H10NO+ 1 196.0757 0.92
  204.0405 C9H6N3O3+ 1 204.0404 0.55
  208.0992 C14H12N2+ 1 208.0995 -1.44
  235.0867 C15H11N2O+ 1 235.0866 0.68
  236.0944 C15H12N2O+ 1 236.0944 0.15
  251.0811 C15H11N2O2+ 1 251.0815 -1.57
  254.0924 C14H12N3O2+ 1 254.0924 -0.01
  268.0843 C15H12N2O3+ 1 268.0842 0.4
  282.0872 C15H12N3O3+ 1 282.0873 -0.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0541 2197099.8 2
  158.0477 1083650.5 1
  176.0455 2662936 2
  196.0759 2218378.5 2
  204.0405 2836143 2
  208.0992 1407979.6 1
  235.0867 5135355.5 5
  236.0944 65663876 67
  251.0811 2445770.8 2
  254.0924 8298701 8
  268.0843 20654346 21
  282.0872 977000768 999
//