ACCESSION: MSBNK-BAFG-CSL23111018645
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0udi-1900000000-fd4d90c365db3347b199
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  39.0221 2.3 10
  50.0145 5.3 24
  51.0222 17 78
  62.0142 2.8 12
  63.0223 4.4 20
  65.0376 5.8 26
  74.0133 4 18
  75.0219 11.9 55
  76.0173 2.5 11
  76.0292 10.9 50
  77.0374 58.2 269
  78.0341 6 27
  78.045 4.6 21
  87.0213 3.2 14
  89.0372 14.9 69
  91.0525 6.4 29
  99.0222 2.3 10
  101.0371 4.4 20
  102.0323 10.1 46
  102.0454 5 23
  103.0411 7.1 32
  104.0479 13.7 63
  113.037 10.2 47
  115.0532 17.2 79
  116.0485 2.3 10
  125.0375 7.9 36
  126.0457 20.6 95
  127.0528 40 185
  128.0606 16.4 76
  129.0437 9 41
  130.0378 3.1 14
  137.0357 4.2 19
  138.0426 5 23
  139.0518 30.2 140
  140.0478 29.6 137
  141.0608 2.4 11
  149.0362 2.7 12
  150.045 33.3 154
  151.0529 116.5 540
  152.0609 215.4 999
  153.0658 26.6 123
  154.0646 10.8 50
  155.0578 4.4 20
  162.0457 10.5 48
  163.0527 64.7 300
  164.0547 47.5 220
  165.069 23.3 108
  166.0633 9.4 43
  167.0707 8.8 40
  176.0474 4 18
  177.0557 28.7 133
  178.0644 52.3 242
  179.07 29.4 136
  180.0798 16.4 76
  188.0478 12.5 57
  189.057 11.9 55
  190.0631 32.3 149
  191.0704 12.1 56
  192.0695 5.2 24
  205.0759 52 241
  206.0822 3.7 17
//