ACCESSION: MSBNK-BAFG-CSL23111018639
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufs-7900000000-5d0240b5df1b3536ca86
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  37.0075 1 16
  38.0153 0.6 10
  39.0227 2.5 42
  49.0063 1.3 22
  50.0149 11.4 193
  51.0228 15.3 259
  52.0161 1 16
  52.0312 1.1 18
  60.0006 0.9 15
  61.0069 5.2 88
  62.0149 6.1 103
  63.023 10.5 178
  65.0387 1.2 20
  72.9834 1.4 23
  73.007 3 50
  74.0148 27.5 467
  75.0099 1.3 22
  75.0224 21.7 368
  76.017 1.5 25
  76.0301 9 152
  77.038 14.2 241
  78.0336 0.7 11
  78.0464 2.1 35
  83.9987 0.9 15
  85.007 4.8 81
  86.0146 9 152
  87.0228 9.1 154
  88.0181 1.6 27
  88.0303 1.5 25
  89.0382 7.2 122
  97.0081 2 33
  98.0148 22.4 380
  99.0225 17.6 299
  100.0297 4.6 78
  101.039 3.1 52
  102.0307 0.8 13
  102.0464 6.4 108
  109.0071 1.9 32
  110.0148 6 101
  111.023 6.3 107
  112.0174 0.9 15
  113.0373 4.9 83
  114.0343 1.5 25
  115.0549 2.1 35
  121.0074 1.2 20
  122.0157 6.3 107
  123.0228 6.7 113
  124.0163 0.6 10
  124.0307 3.5 59
  125.0384 7.6 129
  126.0453 14 237
  127.0543 4.2 71
  128.0582 0.8 13
  129.0436 0.7 11
  134.0123 0.8 13
  135.021 1.4 23
  137.038 4.1 69
  138.0407 2.2 37
  139.0543 4.2 71
  140.0476 1.8 30
  148.0283 1 16
  149.0386 12.5 212
  150.0467 58.8 999
  151.0532 23 390
  152.0607 5.9 100
  153.0576 0.9 15
  161.0373 5.6 95
  162.0467 4.7 79
  163.0558 8.2 139
  164.0487 3.2 54
  175.0428 6.5 110
  176.0473 4 67
  177.0562 8.8 149
  178.0678 0.8 13
  186.0349 0.6 10
  187.0426 0.7 11
  188.0503 2.7 45
//