ACCESSION: MSBNK-BAFG-CSL23111018652
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-1900000000-33b25ec6d0faf86ac939
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.0221 10.7 45
  63.022 2.9 12
  65.0377 7.2 30
  75.0217 4.6 19
  76.0295 12.3 52
  77.038 59.8 253
  78.0332 5 21
  78.0451 4.4 18
  89.0375 10.6 44
  90.0454 2.5 10
  91.0531 9.8 41
  102.0331 13.5 57
  103.0406 11.1 47
  104.0485 28.8 122
  113.0381 4.3 18
  115.0526 14.8 62
  116.0483 4.4 18
  117.0559 3.6 15
  125.0381 5.1 21
  126.0455 10 42
  127.0525 31.8 134
  128.0598 16.4 69
  129.0433 20.4 86
  130.0405 3.8 16
  139.0535 23.4 99
  140.0488 28.7 121
  141.0671 3.3 13
  150.0462 17.8 75
  151.0532 93.7 396
  152.0607 235.8 999
  153.0679 60.2 255
  154.0645 13.9 58
  155.0591 5.1 21
  162.0451 4.4 18
  163.0533 64.8 274
  164.0591 40.2 170
  165.0681 42.4 179
  166.0644 14.6 61
  167.0727 16 67
  168.0754 2.6 11
  176.0493 3.1 13
  177.0561 19.9 84
  178.0635 55.7 235
  179.0707 48.1 203
  180.0796 66.1 280
  188.0483 6.5 27
  189.0551 10 42
  190.0643 83.1 352
  191.0704 19.7 83
  192.0688 15 63
  193.0773 3.9 16
  205.0762 92.4 391
  206.0837 22 93
  207.0921 9.8 41
//