ACCESSION: MSBNK-BAFG-CSL23111018535
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 60 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$NAME: Temazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.0666
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS 846-50-4
CH$LINK: INCHIKEY SEQDDYPDSLOBDC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 10.497 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$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$SPLASH: splash10-0570-1950000000-a8337a939c12a4ca84ad
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  51.0216 5.4 16
  63.0212 5.6 16
  75.0209 13.4 40
  77.0368 85.2 254
  89.0366 76.9 230
  90.0442 33.6 100
  91.0528 9.3 27
  98.9977 32.1 96
  100.016 32.2 96
  104.0475 28.8 86
  106.0639 4.3 12
  110.9976 44.7 133
  114.0322 9 26
  115.0403 4.8 14
  116.0471 10.1 30
  117.0552 43.4 129
  122.9978 21.7 64
  123.9919 4.1 12
  125.0131 76.2 228
  127.0161 14.2 42
  135.9924 43.5 130
  138.0081 9.9 29
  139.0031 11.4 34
  141.0425 4.7 14
  142.0509 30.9 92
  150.0088 54.6 163
  150.0448 4.2 12
  151.0084 8.7 26
  151.0521 50.9 152
  152.0248 26.1 78
  152.0593 22.8 68
  153.066 3.4 10
  163.9991 57.2 171
  164.0601 5.8 17
  165.0682 93.2 278
  166.0748 12.1 36
  167.0701 9.2 27
  176.0467 10.6 31
  177.0207 333.8 999
  178.0632 40.9 122
  178.9975 6 17
  179.0702 24.7 73
  180.0217 3.9 11
  180.0793 42.7 127
  190.0647 4.9 14
  191.0711 13.2 39
  192.0791 56.3 168
  193.0872 164.6 492
  194.0851 13 38
  199.0331 5.2 15
  202.0558 3.6 10
  203.0595 13 38
  204.0669 11.6 34
  205.0749 149.4 447
  206.059 5.7 17
  213.0321 4.4 13
  214.0396 24.6 73
  218.0848 4.1 12
  219.0915 39.5 118
  227.0483 10.9 32
  228.046 34.7 103
  229.0511 13.2 39
  239.0367 261.5 782
  243.0654 15.5 46
  253.0519 10.4 31
  255.0679 237.7 711
  257.0467 6.7 20
//