ACCESSION: MSBNK-BAFG-CSL23111018655
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ue9-0910000000-848955f996b0b60fd9a1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  51.0226 5.5 33
  65.038 4.4 26
  75.0222 2.7 16
  76.03 7.9 47
  77.0375 46.7 280
  78.0339 3.6 21
  78.0457 5.1 30
  89.0377 6.4 38
  90.0446 1.7 10
  91.053 12.1 72
  102.0325 9.4 56
  103.0411 16.9 101
  104.048 31.4 188
  113.0389 2.5 15
  115.0536 10.5 62
  116.049 5.9 35
  117.0559 4.5 27
  125.0388 1.8 10
  126.0459 4.1 24
  127.0532 18.5 111
  128.061 11.3 67
  129.0439 22.8 136
  130.0401 5.1 30
  130.0515 5.3 31
  139.0528 12.5 75
  140.0488 17.8 106
  141.0669 3.3 19
  150.0445 7.3 43
  151.0534 56.9 341
  152.0608 166.5 999
  153.0683 68.9 413
  154.0629 14.7 88
  155.0601 4.8 28
  163.0529 41.2 247
  164.0595 29.3 175
  165.0679 36.5 219
  166.064 12.1 72
  167.0709 20.1 120
  168.0779 4.6 27
  176.0503 2.1 12
  177.056 11.4 68
  178.0639 38.1 228
  179.072 57.2 343
  180.0797 155.3 931
  181.0772 2.7 16
  188.0454 1.7 10
  189.0556 9.5 57
  190.064 116 696
  191.0722 27.1 162
  192.0689 18.9 113
  193.0842 7.5 45
  194.0808 1.7 10
  205.0752 74.4 446
  206.082 51.8 310
  207.0913 30.9 185
//