ACCESSION: MSBNK-BAFG-CSL23111018654
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nitrazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₁N₃O₃
CH$EXACT_MASS: 281.08
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: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.435 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 282.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-052r-0490000000-7fb448036e566d8fb6c7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  91.0528 16.1 18
  103.0396 9.7 11
  104.0479 17.4 19
  105.0555 10.8 12
  130.051 35.4 40
  152.0609 14.1 16
  153.0682 8.9 10
  158.046 10.3 11
  164.0613 8.9 10
  165.0686 12.5 14
  167.0731 9.6 10
  168.0755 12.2 13
  176.0441 13.6 15
  179.0712 28 31
  180.0798 380.2 432
  190.064 50.6 57
  191.072 24.5 27
  192.0798 22 25
  193.0834 16.5 18
  194.0924 22.1 25
  195.0894 13 14
  196.0751 18.1 20
  206.0823 31.1 35
  207.091 414.7 471
  208.0981 103.5 117
  223.0851 17.7 20
  235.086 81.6 92
  236.0939 878.7 999
  251.0794 14 15
  282.086 38.2 43
//