ACCESSION: MSBNK-Eawag-EQ368358
RECORD_TITLE: Nitrazepam; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0uxu-3900000000-1fc08ceb9c88d5c734ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.05
  52.0192 C3H2N- 1 52.0193 -1.01
  64.0193 C4H2N- 1 64.0193 0.27
  65.0033 C4HO- 1 65.0033 0.64
  65.0145 C3HN2- 1 65.0145 0.28
  65.9985 C3NO- 1 65.9985 0.19
  74.0037 C5N- 1 74.0036 1.18
  76.0193 C5H2N- 1 76.0193 0.62
  90.0349 C6H4N- 1 90.0349 -0.36
  101.0396 C8H5- 1 101.0397 -0.53
  113.0397 C9H5- 1 113.0397 0.23
  115.0554 C9H7- 1 115.0553 0.23
  117.0347 C8H5O- 1 117.0346 1.04
  125.0396 C10H5- 1 125.0397 -0.51
  129.0346 C9H5O- 1 129.0346 0.4
  140.0507 C10H6N- 1 140.0506 1.27
  141.0347 C10H5O- 1 141.0346 0.58
  164.0506 C12H6N- 1 164.0506 0.23
  166.0662 C12H8N- 1 166.0662 -0.2
  177.0587 C13H7N- 1 177.0584 1.42
  192.0459 C13H6NO- 1 192.0455 1.89
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0036 663037.6 219
  52.0192 27370.7 9
  64.0193 399249.7 132
  65.0033 81968.8 27
  65.0145 79890.8 26
  65.9985 297383 98
  74.0037 37049.7 12
  76.0193 109549.9 36
  90.0349 1542211.5 510
  101.0396 3015723.2 999
  113.0397 746984.9 247
  115.0554 2152651 713
  117.0347 104440.9 34
  125.0396 377467.2 125
  129.0346 179004 59
  140.0507 123934.6 41
  141.0347 526865.9 174
  164.0506 347293.6 115
  166.0662 1018674.7 337
  177.0587 25822.4 8
  192.0459 26288.4 8
//