ACCESSION: MSBNK-BAFG-CSL23111018647
RECORD_TITLE: Nitrazepam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-8900000000-da8ffb59e23858d37a39
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  35.998 0.8 14
  37.0068 2 37
  38.0141 1.7 31
  39.0224 6 111
  49.0058 1.5 27
  50.0145 15.2 282
  51.0227 28.6 532
  52.0176 1.2 22
  52.0305 1.6 29
  59.9975 1 18
  61.0068 6.3 117
  62.0148 7.8 145
  63.0221 16.3 303
  65.0381 3.2 59
  73.006 2.9 53
  74.0146 26.7 496
  75.0092 1.6 29
  75.0216 17.5 325
  76.0172 2.5 46
  76.0297 11 204
  77.0373 21.3 396
  78.0325 0.6 11
  78.046 3.4 63
  83.9972 1.1 20
  85.0067 3.9 72
  86.0136 8.6 159
  87.0217 11.2 208
  88.0166 2 37
  88.0283 2 37
  89.0372 10.4 193
  97.0064 1.1 20
  98.0137 13.9 258
  99.0075 0.6 11
  99.0222 11.1 206
  100.0165 0.6 11
  100.0293 3.9 72
  101.0386 2.9 53
  102.044 8.8 163
  109.0061 1.5 27
  110.0134 5.2 96
  111.0207 5 93
  112.0171 0.8 14
  113.0371 7.2 133
  114.0334 1.9 35
  115.0542 3.2 59
  121.0067 0.5 9
  122.0141 3 55
  123.0185 2.1 39
  124.0279 2.1 39
  125.0372 7.3 135
  126.045 18.3 340
  127.0528 5.5 102
  128.0493 0.5 9
  128.0593 0.9 16
  129.0445 1.1 20
  135.014 0.8 14
  136.031 0.6 11
  137.0379 5.7 106
  138.0318 1 18
  138.0451 0.9 16
  139.0537 10.3 191
  140.047 3.1 57
  149.0387 6.1 113
  150.0457 53.7 999
  151.0525 33.7 626
  152.0603 17.1 318
  153.0563 1.4 26
  155.0601 0.7 13
  161.0362 6.8 126
  162.0442 6.9 128
  163.053 12.4 230
  164.0518 5.2 96
  175.0405 2.5 46
  176.0488 2.6 48
  177.0555 8.2 152
  178.0628 1.4 26
  179.0621 0.8 14
  187.0441 0.9 16
  188.0499 3.6 66
  190.0581 0.7 13
  191.0683 0.6 11
//