ACCESSION: MSBNK-Eawag-EQ368356
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014l-0920000000-d334a1a23130e08b3d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.05
  64.0193 C4H2N- 1 64.0193 0.11
  65.0145 C3HN2- 1 65.0145 0.13
  65.9985 C3NO- 1 65.9985 -0.11
  68.0143 C3H2NO- 1 68.0142 1.07
  76.0193 C5H2N- 1 76.0193 0.89
  90.0349 C6H4N- 1 90.0349 0.08
  92.0143 C5H2NO- 1 92.0142 1.33
  101.0396 C8H5- 1 101.0397 -0.73
  113.0398 C9H5- 1 113.0397 1.38
  115.0553 C9H7- 1 115.0553 0.05
  117.0346 C8H5O- 1 117.0346 0.27
  118.03 C7H4NO- 1 118.0298 1.72
  125.0397 C10H5- 1 125.0397 0.29
  139.0555 C11H7- 1 139.0553 1.2
  140.0505 C10H6N- 1 140.0506 -0.52
  141.0346 C10H5O- 1 141.0346 0.44
  146.0249 C8H4NO2- 1 146.0248 0.88
  152.0507 C11H6N- 1 152.0506 0.64
  155.0254 C9H3N2O- 1 155.0251 1.7
  164.0507 C12H6N- 1 164.0506 0.71
  165.0586 C12H7N- 1 165.0584 1.04
  166.0662 C12H8N- 1 166.0662 0.16
  167.0501 C12H7O- 1 167.0502 -0.77
  177.0584 C13H7N- 1 177.0584 -0.21
  178.0662 C13H8N- 1 178.0662 -0.07
  181.0534 C12H7NO- 1 181.0533 0.37
  182.061 C12H8NO- 1 182.0611 -0.48
  191.0614 C13H7N2- 1 191.0615 -0.53
  192.0456 C13H6NO- 1 192.0455 0.53
  193.0531 C13H7NO- 1 193.0533 -1
  194.0612 C13H8NO- 1 194.0611 0.12
  195.0562 C12H7N2O- 1 195.0564 -0.85
  205.0533 C14H7NO- 1 205.0533 -0.11
  206.0611 C14H8NO- 1 206.0611 -0.18
  207.0692 C14H9NO- 1 207.069 1.1
  209.0484 C13H7NO2- 1 209.0482 0.92
  210.056 C13H8NO2- 1 210.0561 -0.01
  219.0564 C14H7N2O- 1 219.0564 0.02
  221.0482 C14H7NO2- 1 221.0482 0.06
  222.0561 C14H8NO2- 1 222.0561 0.26
  223.0638 C14H9NO2- 1 223.0639 -0.35
  224.0718 C14H10NO2- 1 224.0717 0.44
  232.0641 C15H8N2O- 1 232.0642 -0.61
  235.0514 C14H7N2O2- 1 235.0513 0.42
  251.046 C14H7N2O3- 1 251.0462 -0.7
  252.054 C14H8N2O3- 1 252.054 -0.2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0036 238813.7 5
  64.0193 360988.9 8
  65.0145 182245 4
  65.9985 414863.8 9
  68.0143 155813.4 3
  76.0193 183224.8 4
  90.0349 798339.2 18
  92.0143 183278.1 4
  101.0396 1812090.2 41
  113.0398 48370.9 1
  115.0553 1334138 30
  117.0346 359601.4 8
  118.03 136331.1 3
  125.0397 153048.4 3
  139.0555 50650.9 1
  140.0505 246433.7 5
  141.0346 1228895.9 27
  146.0249 151363.2 3
  152.0507 177284.6 4
  155.0254 276684.2 6
  164.0507 330131.7 7
  165.0586 362094.6 8
  166.0662 44091704 999
  167.0501 200615.9 4
  177.0584 155820.4 3
  178.0662 150203.6 3
  181.0534 324510.8 7
  182.061 153068.5 3
  191.0614 52479 1
  192.0456 209270.5 4
  193.0531 158782.9 3
  194.0612 39484080 894
  195.0562 1031557.1 23
  205.0533 1467576 33
  206.0611 1519280 34
  207.0692 61742.4 1
  209.0484 146702.8 3
  210.056 412334.1 9
  219.0564 46169 1
  221.0482 404878.2 9
  222.0561 13892860 314
  223.0638 57738.2 1
  224.0718 1033793 23
  232.0641 49695.8 1
  235.0514 44336.8 1
  251.046 551804.2 12
  252.054 973821.5 22
//