ACCESSION: MSBNK-Eawag-EQ368357
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-1900000000-3808670d5ccc91bd0e38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  52.0191 C3H2N- 1 52.0193 -2.55
  64.0193 C4H2N- 1 64.0193 0.11
  65.0033 C4HO- 1 65.0033 -0.43
  65.0145 C3HN2- 1 65.0145 0.44
  65.9985 C3NO- 1 65.9985 0.19
  74.0037 C5N- 1 74.0036 0.64
  76.0193 C5H2N- 1 76.0193 0.23
  90.0349 C6H4N- 1 90.0349 -0.25
  92.0142 C5H2NO- 1 92.0142 0.36
  101.0396 C8H5- 1 101.0397 -0.33
  113.0397 C9H5- 1 113.0397 0.14
  115.0554 C9H7- 1 115.0553 0.31
  117.0345 C8H5O- 1 117.0346 -0.33
  118.0299 C7H4NO- 1 118.0298 0.53
  125.0396 C10H5- 1 125.0397 -0.27
  129.0347 C9H5O- 1 129.0346 1.02
  138.0346 C10H4N- 1 138.0349 -2.05
  139.0553 C11H7- 1 139.0553 -0.1
  140.0506 C10H6N- 1 140.0506 0.48
  141.0346 C10H5O- 1 141.0346 0.01
  164.0507 C12H6N- 1 164.0506 1.08
  165.0586 C12H7N- 1 165.0584 1.1
  166.0663 C12H8N- 1 166.0662 0.22
  167.0501 C12H7O- 1 167.0502 -0.89
  177.0585 C13H7N- 1 177.0584 0.8
  191.0615 C13H7N2- 1 191.0615 0.36
  192.0456 C13H6NO- 1 192.0455 0.53
  194.0611 C13H8NO- 1 194.0611 -0.19
  195.0571 C12H7N2O- 1 195.0564 3.76
  205.0533 C14H7NO- 1 205.0533 -0.01
  222.0561 C14H8NO2- 1 222.0561 0.13
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0036 750668.3 45
  52.0191 33183.7 1
  64.0193 555419.2 33
  65.0033 45106.9 2
  65.0145 213414 12
  65.9985 408432.6 24
  74.0037 24162.8 1
  76.0193 264923.6 15
  90.0349 2655406.8 159
  92.0142 33151.7 1
  101.0396 4761599.5 286
  113.0397 487177.5 29
  115.0554 4450308.5 268
  117.0345 243367.1 14
  118.0299 103172 6
  125.0396 536602.7 32
  129.0347 144491.7 8
  138.0346 31435.1 1
  139.0553 42235.8 2
  140.0506 328607.1 19
  141.0346 1721917.9 103
  164.0507 819747.8 49
  165.0586 125184.7 7
  166.0663 16586067 999
  167.0501 33489 2
  177.0585 46377.5 2
  191.0615 32376.7 1
  192.0456 138843.8 8
  194.0611 1828736 110
  195.0571 26011.6 1
  205.0533 213242.1 12
  222.0561 197597.2 11
//