ACCESSION: MSBNK-BAFG-CSL23111018635
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udj-9600000000-cd112d270284a9183b92
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  37.0075 1.3 32
  38.0152 0.8 20
  39.0228 2.7 68
  49.0075 1.7 43
  50.0152 10.5 266
  51.0229 13.3 337
  52.0187 0.9 22
  52.0308 0.7 17
  59.9985 1.1 27
  61.0063 6.3 159
  62.0148 7.1 180
  63.0229 9.6 243
  65.0382 0.7 17
  72.9834 0.7 17
  73.0066 4.1 103
  74.0146 33.1 839
  75.0096 1.4 35
  75.0224 18.5 469
  76.0181 2.6 65
  76.0308 7.8 197
  77.0385 12.7 322
  78.0446 1.2 30
  83.998 1.5 38
  85.0067 6.7 169
  86.015 10.4 263
  87.0223 10 253
  88.0178 1.3 32
  88.0308 1.1 27
  89.0379 3.6 91
  97.0076 2.9 73
  98.0145 33.1 839
  99.0227 14 354
  100.0168 1.5 38
  100.0304 4 101
  101.0384 2.5 63
  102.0466 3.4 86
  109.0065 3 76
  110.0148 8.3 210
  111.0091 0.5 12
  111.0226 4.7 119
  112.018 1.4 35
  113.0381 4.2 106
  114.0337 0.8 20
  114.0463 0.6 15
  115.0559 0.9 22
  121.0069 1.1 27
  122.0146 7.8 197
  123.0217 6.4 162
  124.0298 3.1 78
  125.0401 5.1 129
  126.0465 8.4 212
  127.044 0.8 20
  127.0537 1 25
  134.0167 1 25
  135.0193 1.3 32
  137.0373 2.9 73
  138.0347 1 25
  138.0457 0.6 15
  139.0562 2.7 68
  140.0503 0.6 15
  148.0306 0.6 15
  149.0387 7.8 197
  150.0465 39.4 999
  151.0535 10.6 268
  152.0478 0.6 15
  152.0625 1.7 43
  161.0379 4.6 116
  162.044 3.3 83
  163.0547 5.1 129
  164.048 1.2 30
  175.0411 2.7 68
  176.0478 1.7 43
  177.0579 3.3 83
  186.0393 1.1 27
  187.0398 0.6 15
  188.0508 1.4 35
  189.0529 0.5 12
//