ACCESSION: MSBNK-BAFG-CSL23111018656
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-9300000000-f6ac28e89b7c97bb4ea7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  36.0001 0.6 18
  37.0072 3 93
  38.0145 2.2 68
  39.0223 5.8 180
  49.0064 3.1 96
  50.0146 21.5 669
  51.0225 22.6 703
  52.0177 0.8 24
  52.0305 1.4 43
  59.9976 2.2 68
  61.0067 9.6 298
  62.014 11.7 364
  63.0219 14.5 451
  64.0169 0.8 24
  65.036 1.9 59
  73.0063 4.3 133
  74.0142 32.1 999
  75.0098 1.9 59
  75.0221 17.3 538
  76.0177 1.5 46
  76.0297 7.4 230
  77.0376 9.9 308
  78.0457 2.3 71
  83.9978 1.4 43
  85.0064 8.7 270
  86.0138 13.9 432
  87.0219 9.3 289
  88.0161 2.7 84
  88.0292 0.8 24
  89.037 5.1 158
  97.0054 2.6 80
  98.0139 20.1 625
  99.0213 9.4 292
  100.0286 3 93
  101.0381 1.2 37
  102.0447 3.3 102
  109.0054 3.9 121
  110.0138 7.5 233
  111.0078 0.5 15
  111.0208 3 93
  112.0172 0.9 28
  113.0388 3.7 115
  114.0332 1 31
  115.0517 1 31
  121.0067 1.2 37
  122.0138 5 155
  123.0196 2.1 65
  124.0275 2 62
  125.038 3.9 121
  126.0451 7.9 245
  127.05 1.3 40
  134.0145 0.7 21
  135.0195 0.7 21
  136.0326 0.7 21
  137.037 1.5 46
  138.0436 0.7 21
  139.0542 1.6 49
  140.0503 0.7 21
  149.0376 4.3 133
  150.045 23.3 725
  151.0533 7.5 233
  152.061 2.3 71
  153.0546 0.8 24
  161.0378 3.1 96
  162.0432 1.8 56
  163.0537 2.9 90
  164.0487 0.9 28
  175.0391 1.4 43
  176.0526 0.7 21
  177.0526 1.3 40
  188.0495 0.8 24
//