ACCESSION: MSBNK-BAFG-CSL23111018650
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-2900000000-0943f4942082fa383c4c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  39.0224 3.2 24
  50.0141 7.2 55
  51.0223 18.9 145
  52.0293 1.4 10
  61.0058 2.3 17
  62.0137 4.8 37
  63.0222 8.4 64
  65.0373 5.8 44
  74.0138 9.3 71
  75.0217 14 107
  76.0171 4.5 34
  76.0287 8.7 67
  77.0377 46.6 359
  78.0331 3 23
  78.0453 4.4 33
  86.0139 3.3 25
  87.0221 4.1 31
  88.0167 1.6 12
  88.0285 1.3 10
  89.0375 14.2 109
  90.0461 2.2 16
  91.0531 3.3 25
  98.0145 3.9 30
  99.0208 4.8 37
  100.0285 2.1 16
  101.0379 5.6 43
  102.033 3.7 28
  102.0443 9.9 76
  103.0397 2.4 18
  104.0486 5.7 43
  110.0123 1.5 11
  111.0214 2 15
  113.0377 13.1 100
  114.0373 4.9 37
  115.0528 15.3 117
  116.0498 1.6 12
  125.0373 10.7 82
  126.0449 28.1 216
  127.0523 32.2 248
  128.0604 10.7 82
  129.0429 3.5 26
  130.0382 2.8 21
  137.0368 7.2 55
  138.0434 4 30
  139.0531 25.1 193
  140.0479 17.2 132
  149.0372 5.4 41
  150.0451 53.1 409
  151.0525 106.4 820
  152.0608 129.6 999
  153.0575 6.7 51
  153.0696 2.8 21
  154.0669 3.8 29
  155.0584 3.3 25
  161.036 3 23
  162.0453 14.7 113
  163.053 53.7 413
  164.0515 24.7 190
  165.0688 10 77
  166.0635 4.9 37
  167.0697 2.6 20
  175.0391 2 15
  176.0489 4 30
  177.0568 24.7 190
  178.0638 26.1 201
  179.0677 11.6 89
  180.0797 2.7 20
  188.0473 12.8 98
  189.0551 5.1 39
  190.0637 10.5 80
  191.0639 4 30
  192.0658 1.4 10
  205.0755 18 138
//