ACCESSION: MSBNK-BAFG-CSL23111018653
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-3900000000-755dab2278a48210ddf7
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  37.0065 1 11
  39.0222 3.9 43
  50.0143 11 123
  51.022 22.9 257
  52.017 1.3 14
  52.0302 1.7 19
  59.998 1.4 15
  61.0068 2.6 29
  62.0142 7.1 79
  63.0216 11.6 130
  65.0374 4.6 51
  73.0069 1.1 12
  74.0141 15.5 174
  75.022 19.5 219
  76.0169 2.6 29
  76.0297 12.4 139
  77.0379 35.4 398
  78.0322 2 22
  78.0449 3.9 43
  85.0067 2.5 28
  86.0134 3.8 42
  87.0213 8 90
  88.0174 1.5 16
  88.0284 1.9 21
  89.0376 17.4 195
  90.0457 1.6 18
  91.0529 2 22
  98.0136 6.2 69
  99.0217 8.1 91
  100.0287 2.9 32
  101.0374 4.2 47
  102.0325 3.2 36
  102.0444 11.9 134
  104.0489 1.9 21
  110.0148 1.9 21
  111.0215 2.7 30
  113.0371 13.8 155
  114.0379 4.7 52
  115.0527 11 123
  116.0471 0.9 10
  122.0138 1.1 12
  123.0234 1.7 19
  124.0311 1.4 15
  125.0371 12.8 144
  126.0456 32.1 361
  127.0526 19.2 216
  128.0616 6.1 68
  129.0452 2.4 27
  130.0403 1.1 12
  137.0373 7.9 88
  138.0449 4.6 51
  139.0533 20.6 232
  140.0478 12.3 138
  141.0573 1 11
  149.0375 6.1 68
  150.0449 64.2 723
  151.0531 88.7 999
  152.0606 76.4 860
  153.0571 4.1 46
  154.0642 2.4 27
  155.058 1.8 20
  161.0365 5.4 60
  162.0441 13.4 150
  163.0519 36.5 411
  164.0504 16.1 181
  165.0684 3.6 40
  166.0646 1.9 21
  175.0391 1.2 13
  176.0475 3.5 39
  177.0551 21.8 245
  178.0637 13.8 155
  179.0615 6.5 73
  187.0379 1 11
  188.0469 8.6 96
  189.0571 2.7 30
  190.0627 3.6 40
  191.0609 1.1 12
  204.0556 1.9 21
  205.0731 4.7 52
//