ACCESSION: MSBNK-Eawag-EQ368354
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0uk9-0190000000-f22bb948e3a20dfd2bff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.5
  68.0143 C3H2NO- 1 68.0142 1.36
  140.0506 C10H6N- 1 140.0506 0.48
  146.0246 C8H4NO2- 1 146.0248 -1.25
  155.0251 C9H3N2O- 1 155.0251 0.35
  166.0662 C12H8N- 1 166.0662 0.04
  181.0536 C12H7NO- 1 181.0533 1.75
  182.0612 C12H8NO- 1 182.0611 0.51
  194.0611 C13H8NO- 1 194.0611 0.01
  195.0563 C12H7N2O- 1 195.0564 -0.55
  196.0644 C12H8N2O- 1 196.0642 0.86
  205.0525 C14H7NO- 1 205.0533 -3.96
  206.0612 C14H8NO- 1 206.0611 0.21
  207.0565 C13H7N2O- 1 207.0564 0.36
  207.069 C14H9NO- 1 207.069 0.37
  208.0642 C13H8N2O- 1 208.0642 -0.15
  209.0482 C13H7NO2- 1 209.0482 -0.32
  210.0559 C13H8NO2- 1 210.0561 -0.58
  221.048 C14H7NO2- 1 221.0482 -0.85
  222.0561 C14H8NO2- 1 222.0561 0.22
  223.0518 C13H7N2O2- 1 223.0513 2.06
  223.0638 C14H9NO2- 1 223.0639 -0.35
  224.0718 C14H10NO2- 1 224.0717 0.44
  232.0638 C15H8N2O- 1 232.0642 -1.69
  235.0509 C14H7N2O2- 1 235.0513 -1.83
  236.0588 C14H8N2O2- 1 236.0591 -1.55
  251.0463 C14H7N2O3- 1 251.0462 0.54
  252.0541 C14H8N2O3- 1 252.054 0.27
  253.0618 C14H9N2O3- 1 253.0619 -0.06
  278.057 C15H8N3O3- 1 278.0571 -0.38
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.9986 132831.6 1
  68.0143 209801 2
  140.0506 145306.8 1
  146.0246 122931.1 1
  155.0251 121334.6 1
  166.0662 2892751.2 31
  181.0536 266219.9 2
  182.0612 186566.2 2
  194.0611 28260352 304
  195.0563 2057963.1 22
  196.0644 144579.1 1
  205.0525 271689.2 2
  206.0612 2062181.4 22
  207.0565 538354 5
  207.069 534277.1 5
  208.0642 155916.2 1
  209.0482 511681.6 5
  210.0559 635246.1 6
  221.048 122384.4 1
  222.0561 84227552 908
  223.0518 313401.9 3
  223.0638 2536557.5 27
  224.0718 1416744.1 15
  232.0638 251043.9 2
  235.0509 659766.8 7
  236.0588 640660.9 6
  251.0463 1619147.2 17
  252.0541 92585584 999
  253.0618 4043955.2 43
  278.057 837099.8 9
//