ACCESSION: MSBNK-BAFG-CSL23111018648
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-5900000000-b17a187ff646536d49c9
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  37.0072 1.6 25
  38.0135 1 15
  39.0225 6.4 101
  49.0057 1.6 25
  50.0144 12.7 200
  51.0221 25 395
  52.0167 1 15
  52.0304 1.2 18
  60.0003 1.1 17
  61.0064 5 79
  62.014 6.8 107
  63.0223 14.9 235
  64.0179 0.8 12
  65.0372 5 79
  73.0054 2.1 33
  74.0143 22.4 354
  75.0218 18.1 286
  76.0175 2.3 36
  76.0292 10.8 170
  77.038 29.9 472
  78.0324 0.8 12
  78.0456 4.1 64
  83.9971 0.7 11
  85.006 2.9 45
  86.0138 6.9 109
  87.0215 10.4 164
  88.0178 1.6 25
  88.0309 1.9 30
  89.0376 13.3 210
  90.0375 1.5 23
  91.0537 0.9 14
  97.0063 1 15
  98.014 12.9 203
  99.0212 9.2 145
  100.029 3.7 58
  101.0371 3.8 60
  102.0321 0.9 14
  102.0449 11.5 181
  104.0479 1.4 22
  109.0057 0.9 14
  110.013 3.6 56
  111.0238 3.8 60
  112.0165 0.8 12
  113.0373 13.7 216
  114.0339 3.4 53
  115.054 8.3 131
  122.0133 2.6 41
  123.0203 2.2 34
  124.028 2.3 36
  125.0374 10.4 164
  126.045 29.1 459
  127.0519 10.7 169
  128.0469 0.7 11
  128.0606 4 63
  129.0436 1.3 20
  130.0372 0.7 11
  135.0214 0.8 12
  137.038 7.4 116
  138.0438 2.8 44
  139.0528 12 189
  140.0483 5.5 86
  149.0374 7.5 118
  150.045 63.2 999
  151.0531 60 948
  152.0599 37.9 599
  153.0564 3 47
  155.0559 0.7 11
  161.0374 7.4 116
  162.0452 8.7 137
  163.0522 23.2 366
  164.0485 8.3 131
  165.07 1 15
  166.0639 1.2 18
  175.0411 2.4 37
  176.0486 3 47
  177.0556 13.4 211
  178.0649 5.1 80
  179.0624 2.8 44
  188.0478 6.4 101
  189.0542 0.9 14
  190.0639 1.1 17
  204.0511 0.9 14
  205.0736 1.5 23
//