ACCESSION: MSBNK-Eawag-EQ368353
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 280.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 280.0728
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$SPLASH: splash10-0udi-0090000000-e2a1a64f13da7ed85586
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  194.061 C13H8NO- 1 194.0611 -0.45
  195.0558 C12H7N2O- 1 195.0564 -2.75
  206.0617 C14H8NO- 1 206.0611 2.58
  222.0561 C14H8NO2- 1 222.0561 0.4
  223.064 C14H9NO2- 1 223.0639 0.42
  232.0633 C15H8N2O- 1 232.0642 -3.93
  236.0586 C14H8N2O2- 1 236.0591 -2.14
  237.066 C14H9N2O2- 1 237.067 -4.1
  251.047 C14H7N2O3- 1 251.0462 3
  252.054 C14H8N2O3- 1 252.054 0
  253.0618 C14H9N2O3- 1 253.0619 -0.06
  262.0616 C15H8N3O2- 1 262.0622 -2.37
  278.0571 C15H8N3O3- 1 278.0571 -0.16
  279.0636 C15H9N3O3- 1 279.0649 -4.91
  280.0727 C15H10N3O3- 1 280.0728 -0.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  194.061 1661031.4 7
  195.0558 266202.4 1
  206.0617 280281.3 1
  222.0561 18633278 87
  223.064 2142953.5 10
  232.0633 225812.6 1
  236.0586 501913.4 2
  237.066 233283.8 1
  251.047 285717.7 1
  252.054 211646096 999
  253.0618 15594940 73
  262.0616 214804.7 1
  278.0571 824771.7 3
  279.0636 252556.3 1
  280.0727 692633.2 3
//