ACCESSION: MSBNK-BAFG-CSL23111018657
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0kal-0920000000-978bfe82da53a813bf09
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  76.0295 4.6 13
  77.0374 28.7 83
  78.046 4.6 13
  89.0371 3.8 11
  91.0526 14.5 42
  102.0322 4.7 13
  103.0405 23 66
  104.0483 35.9 104
  105.0565 4.3 12
  115.0534 4.4 12
  116.0476 6.8 19
  117.057 4.4 12
  127.0527 7.8 22
  128.0608 5.4 15
  129.0432 27.4 79
  130.0511 17.8 51
  139.0526 4.4 12
  140.0489 9.5 27
  141.067 3.8 11
  151.0526 24.6 71
  152.0605 97.6 283
  153.0689 69.5 201
  154.0629 10.8 31
  163.0525 18.1 52
  164.0599 18.7 54
  165.0684 35.7 103
  166.064 13.8 40
  167.0715 21.8 63
  168.0756 12.9 37
  177.0552 4.9 14
  178.0642 31.3 90
  179.0711 46.7 135
  180.08 343.8 999
  189.0576 3.4 9
  190.0642 148.3 430
  191.0713 36.4 105
  192.0749 28.6 83
  193.0808 12.8 37
  194.0877 6.3 18
  195.0888 5.6 16
  205.0753 44.2 128
  206.0827 87.4 253
  207.0911 130.1 378
  208.0978 4.8 13
  235.0861 7.2 20
  236.0926 7.4 21
//