ACCESSION: MSBNK-BAFG-CSL23111018638
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ufr-0910000000-ce52a3c0397e803a0039
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.0227 2.8 16
  75.0227 4 23
  76.0298 6.2 36
  77.0385 19.1 113
  78.0331 4 23
  78.0454 2.6 15
  89.0375 5.6 33
  102.0324 11.9 70
  103.0414 6.4 38
  104.05 13.8 81
  113.0382 2.6 15
  115.0537 5.2 30
  125.0383 6.9 40
  126.0455 5.9 35
  127.0531 10.4 61
  128.0619 8 47
  129.0433 12.3 73
  130.0405 6.8 40
  138.0453 2.3 13
  139.0535 15.1 89
  140.0497 16.2 96
  149.0383 5.2 30
  150.0454 40.5 240
  151.0536 168.2 999
  152.0612 111 659
  153.0638 22.1 131
  154.0638 6.7 39
  155.0629 2.1 12
  162.021 1.9 11
  162.0466 4.2 24
  163.0536 37.2 220
  164.0553 27.6 163
  165.0683 23.1 137
  166.0646 13.3 78
  167.0712 14.6 86
  174.0112 3.3 19
  175.0413 2.4 14
  176.0497 11.3 67
  177.0572 88 522
  178.0646 101.1 600
  179.0713 64.4 382
  180.0805 8.9 52
  186.0235 11.7 69
  187.0313 2.4 14
  188.0495 10.5 62
  189.0579 13.9 82
  190.0643 42.5 252
  191.0705 10.1 59
  192.069 7.1 42
  197.0135 2 11
  199.0322 6.3 37
  201.0348 1.9 11
  203.0578 6.3 37
  204.0659 10 59
  205.076 99.7 592
  206.0806 10.9 64
  212.0252 1.8 10
  213.0344 6.4 38
  214.0422 28.1 166
  224.0262 7.9 46
  239.0348 11.4 67
  240.0428 1.8 10
  241.0515 5.3 31
//