ACCESSION: MSBNK-BAFG-CSL23111018634
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ufr-0900000000-34215ba69176ca29d66e
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.0227 7 34
  63.0227 2.7 13
  74.0145 2.5 12
  75.0222 9.3 46
  76.0303 8 39
  77.0381 23.9 119
  78.0324 5.4 26
  78.046 3.3 16
  89.0378 7 34
  99.0211 2.9 14
  101.0377 2.8 13
  102.0333 12.2 60
  103.0409 4.7 23
  104.0486 12 59
  113.0376 4.2 20
  115.0535 8.5 42
  125.0377 10.5 52
  126.0457 14.5 72
  127.0532 16.2 80
  128.0609 12.2 60
  129.0443 7.5 37
  130.0391 5.8 28
  137.0379 3.2 15
  138.0456 5.1 25
  139.0541 23.5 117
  140.0495 20.4 101
  149.0386 8.2 40
  150.046 80.4 400
  151.0544 200.6 999
  152.0612 134.4 669
  153.0605 20.7 103
  154.0653 7.2 35
  155.0597 2.1 10
  161.0385 2.5 12
  162.0466 7.9 39
  163.054 56.7 282
  164.0551 39.9 198
  165.0699 20.8 103
  166.0654 12.3 61
  167.0724 8.8 43
  174.0099 2.7 13
  175.0416 4.4 21
  176.0487 18.5 92
  177.0568 104.2 518
  178.0643 94.1 468
  179.0723 45.4 226
  180.0823 4.7 23
  186.023 7.9 39
  187.0273 2 9
  188.0492 19.5 97
  189.0577 14.1 70
  190.0652 24.4 121
  191.0699 7.9 39
  192.0698 4.9 24
  199.0313 2.8 13
  203.0609 8.7 43
  204.0649 11.9 59
  205.0764 68.3 340
  206.0827 4.1 20
  213.0338 4 19
  214.0404 9.6 47
  224.0242 5.5 27
  239.0385 8.3 41
//