ACCESSION: MSBNK-BAFG-CSL23111018646
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-9500000000-5c811223d14e00f44b9f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  35.9995 0.7 18
  37.0065 2.5 65
  38.015 1.5 39
  39.0226 6.5 169
  49.0062 2.6 67
  50.0147 21.3 554
  51.0225 25.3 658
  52.0171 2 52
  52.0303 1.2 31
  59.999 1.5 39
  61.0057 8.2 213
  62.0141 9.8 254
  63.0221 16.4 426
  64.0166 1.5 39
  65.0375 2.2 57
  73.006 4.5 117
  74.0142 32.1 835
  75.0089 1.5 39
  75.0217 18.4 478
  76.0163 1.6 41
  76.0296 11.1 288
  77.0375 18.5 481
  78.0449 2.5 65
  83.9978 1 26
  85.0059 6 156
  86.0135 11.6 301
  87.0086 0.5 13
  87.0215 11.5 299
  88.0163 1 26
  88.0286 2.2 57
  89.0381 8.8 228
  90.0476 0.5 13
  97.0059 1.7 44
  98.0137 20.8 541
  99.0079 1 26
  99.0213 10.3 267
  100.0158 0.7 18
  100.0289 2.5 65
  101.038 2.6 67
  102.0448 5.6 145
  109.0043 2.4 62
  110.0138 6.3 163
  111.0203 4.7 122
  112.0164 0.6 15
  112.0321 0.4 10
  113.0369 7.1 184
  114.0307 0.7 18
  114.0424 0.8 20
  115.0549 2 52
  121.0063 0.8 20
  122.0161 4.2 109
  123.0086 0.6 15
  123.0214 2.1 54
  124.0312 1.5 39
  125.037 5.6 145
  126.0449 12.8 333
  127.052 3.8 98
  128.0597 0.9 23
  129.0423 0.8 20
  134.014 1 26
  137.0364 3.6 93
  138.0425 1.3 33
  139.0534 3.1 80
  140.0476 1.5 39
  149.0371 4.6 119
  150.0458 38.4 999
  151.0529 16.8 437
  152.0604 7.2 187
  153.0548 0.5 13
  161.0381 5 130
  162.0447 4.4 114
  163.0528 7 182
  164.0486 1.8 46
  164.0648 0.6 15
  175.0397 1.3 33
  176.0468 0.8 20
  176.0565 0.6 15
  177.0533 3.7 96
  178.0651 0.5 13
  187.0426 1 26
  188.0492 1.9 49
  189.0575 0.7 18
//