ACCESSION: MSBNK-Eawag-EQ368359
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udi-5900000000-cbcd46c7ea13a9ff18cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.85
  64.0193 C4H2N- 1 64.0193 0.11
  65.0033 C4HO- 1 65.0033 0.49
  65.0145 C3HN2- 1 65.0145 -0.33
  65.9986 C3NO- 1 65.9985 0.8
  76.0193 C5H2N- 1 76.0193 -0.03
  90.0348 C6H4N- 1 90.0349 -1.03
  101.0396 C8H5- 1 101.0397 -0.73
  113.0397 C9H5- 1 113.0397 0.5
  115.0554 C9H7- 1 115.0553 0.31
  125.0398 C10H5- 1 125.0397 0.69
  129.0346 C9H5O- 1 129.0346 0.09
  138.035 C10H4N- 1 138.0349 0.42
  141.0348 C10H5O- 1 141.0346 1.15
  164.0505 C12H6N- 1 164.0506 -0.38
  166.066 C12H8N- 1 166.0662 -1.58
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0036 387884.4 442
  64.0193 142534 162
  65.0033 25561.8 29
  65.0145 35198.3 40
  65.9986 223796.8 255
  76.0193 38746 44
  90.0348 363458.6 414
  101.0396 876388.9 999
  113.0397 350055.9 399
  115.0554 380373.4 433
  125.0398 122410.7 139
  129.0346 30794.3 35
  138.035 23462.7 26
  141.0348 32070.3 36
  164.0505 40025.4 45
  166.066 32863.3 37
//