ACCESSION: MSBNK-BAFG-CSL23111018631
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 70 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$NAME: Clonazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₀ClN₃O₃
CH$EXACT_MASS: 315.0411
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
CH$LINK: CAS 1622-61-3
CH$LINK: INCHIKEY DGBIGWXXNGSACT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.867 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 316.0484
MS$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$SPLASH: splash10-0kdi-0930000000-69b32bdea6bb9f463f37
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  51.0221 1.6 13
  75.0225 3.1 25
  76.0303 3 25
  77.038 12.5 104
  78.0335 3.5 29
  78.0456 3 25
  89.0372 2.9 24
  102.0334 9.2 76
  103.0407 9.8 81
  104.0491 20.9 174
  105.0513 1.5 12
  115.0522 3.4 28
  116.0472 2.1 17
  125.014 2.9 24
  125.0377 2.2 18
  126.0445 1.7 14
  127.0527 6.3 52
  128.0605 5.3 44
  129.0442 18.3 152
  130.0405 7.6 63
  138.0101 3 25
  138.0454 1.8 15
  139.0522 11.1 92
  140.0487 10.1 84
  149.0142 1.5 12
  149.0381 1.8 15
  150.0446 15.3 127
  151.0535 118.4 987
  152.0615 87.1 726
  153.0676 25.4 211
  154.0643 6 50
  155.0612 1.8 15
  162.0198 1.9 15
  162.0456 2.4 20
  163.0542 22.4 186
  164.0594 20.9 174
  165.0687 24.1 200
  166.0639 15 125
  167.0727 21.4 178
  168.0784 1.4 11
  174.0111 2.7 22
  176.05 8.5 70
  177.0574 64.3 536
  178.0644 97.6 813
  179.0718 92.2 768
  180.0799 29.6 246
  186.0225 15.9 132
  187.0291 4.8 40
  188.0469 5.8 48
  189.0554 9.8 81
  190.065 70.7 589
  191.0717 16 133
  192.0726 14.8 123
  193.0843 4.5 37
  197.0123 2.1 17
  198.0235 1.3 10
  199.0305 9.9 82
  201.0334 3.4 28
  202.0322 2.5 20
  203.0615 4.5 37
  204.0689 15.9 132
  205.075 119.8 999
  206.0841 40.8 340
  207.0905 3.8 31
  212.0224 1.6 13
  213.0339 9.3 77
  214.0416 106.2 885
  216.0682 1.4 11
  224.0261 22.1 184
  226.0317 2 16
  227.0492 1.7 14
  239.0375 14.5 120
  240.0451 8.1 67
  241.0532 28.9 240
//