ACCESSION: MSBNK-BAFG-CSL23111018630
RECORD_TITLE: Clonazepam; 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$NAME: Clonazepam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 9.867 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$SPLASH: splash10-0udi-1900000000-340f3e34b9b9a55cca86
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  39.0231 1.7 13
  50.0153 4.5 35
  51.023 12.5 98
  61.0065 2.8 22
  62.0148 3.3 26
  63.0226 6.9 54
  65.0383 1.9 15
  72.9836 1.3 10
  74.0146 12.4 97
  75.0223 18.8 148
  76.0176 2.6 20
  76.03 9.2 72
  77.0383 26.8 211
  78.0342 1.5 11
  78.046 3.4 26
  86.0134 3.6 28
  87.0226 5.2 41
  88.0302 2.6 20
  89.0377 9.3 73
  98.0144 10.1 79
  99.0223 12.7 100
  100.0295 3.1 24
  101.0382 4.6 36
  102.034 4.8 37
  102.0447 6.9 54
  104.0491 2.6 20
  110.0142 1.8 14
  111.0219 3.4 26
  112.0226 1.3 10
  113.0377 10.9 86
  114.0331 1.8 14
  114.0456 3.6 28
  115.053 6.6 52
  122.0149 2.6 20
  123.0222 3.8 30
  124.0322 4.4 34
  125.0378 19.1 150
  126.0459 24.9 196
  127.0533 13.3 105
  128.0621 7.1 56
  129.0455 2.3 18
  137.0374 7.7 60
  138.0419 5.7 45
  139.0536 22.2 175
  140.0489 13.2 104
  149.0379 18.5 146
  150.0464 126.5 999
  151.0537 126.1 995
  152.0612 63.2 499
  153.057 10.6 83
  154.0622 1.6 12
  155.0585 1.4 11
  161.0377 6.6 52
  161.0511 1.8 14
  162.0452 13 102
  163.0544 37.9 299
  164.0491 19 150
  165.0683 5.7 45
  166.0647 3.2 25
  175.041 9.1 71
  176.0494 16.6 131
  177.0573 59.5 469
  178.0642 24.3 191
  179.061 7.5 59
  186.0253 1.6 12
  187.0418 1.4 11
  188.05 18.1 142
  189.0562 2.2 17
  190.0645 4.6 36
  191.0678 2.3 18
  203.059 4.4 34
  204.0549 2.7 21
  204.0688 1.5 11
  205.0762 9.2 72
//