ACCESSION: MSBNK-BAFG-CSL23111018642
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-3900000000-b5f534df87a93b56c094
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  39.022 1.8 15
  50.0149 7.1 61
  51.0225 12.6 109
  52.0309 1.2 10
  61.0071 2.2 19
  62.0143 5.9 51
  63.0225 9.4 81
  65.0379 1.9 16
  72.9841 1.2 10
  73.0063 2.2 19
  74.0145 20.6 178
  75.0224 23.8 206
  76.0178 3.2 27
  76.0297 8.5 73
  77.0379 25.6 222
  78.0453 4.1 35
  85.0075 2.5 21
  86.0144 5 43
  87.0219 7.9 68
  88.0167 1.2 10
  88.0298 2.9 25
  89.0383 11.5 99
  98.0141 16 138
  99.0223 19 164
  100.0192 1.7 14
  100.0293 3 26
  101.0393 5.3 45
  102.0317 1.7 14
  102.0459 8.8 76
  104.0497 1.4 12
  110.0139 3.6 31
  111.023 4.1 35
  113.0376 10.5 91
  114.0317 1.4 12
  114.0431 2 17
  115.0535 4.7 40
  122.0132 4.8 41
  123.0224 6.1 52
  124.0286 4.6 39
  125.0377 15.1 130
  126.0458 24.8 215
  127.0524 10.1 87
  128.0588 3.2 27
  129.0456 1.6 13
  137.0376 7.9 68
  138.0392 5.4 46
  139.053 15 130
  140.0489 7.4 64
  149.0379 15.6 135
  150.0461 115.2 999
  151.0534 75.1 651
  152.0602 32.7 283
  153.0552 3.7 32
  161.0385 8.7 75
  162.0452 10.4 90
  163.0529 25.3 219
  164.048 11.7 101
  165.0684 1.9 16
  166.066 1.5 13
  175.0415 9.6 83
  176.0463 14.4 124
  177.0561 30.4 263
  178.0642 9.9 85
  179.0625 2.8 24
  187.0423 2.2 19
  188.0486 13.6 117
  190.0667 1.9 16
  203.0586 2.1 18
  204.0595 2.1 18
  205.0728 1.7 14
//