ACCESSION: MSBNK-BAFG-CSL23111018543
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002r-2930000000-35a3acf2dc65f25cf75a
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  50.0135 2.2 11
  51.0216 11.4 58
  61.005 2.8 14
  62.0129 2.8 14
  63.0209 13.9 70
  65.0365 5.3 27
  72.9823 9.6 49
  74.013 7.1 36
  75.021 22.2 113
  77.037 77.5 395
  88.0289 2.1 10
  89.0368 103.4 528
  90.0446 47.6 243
  91.0517 7.3 37
  98.9981 43.9 224
  100.0163 57.7 294
  102.0324 2.9 14
  104.0471 21.7 110
  106.0627 5.8 29
  108.9828 2.5 12
  110.9977 34.9 178
  114.0313 11.3 57
  115.0411 10.1 51
  116.0475 7.6 38
  117.0558 31.3 159
  122.9972 29.2 149
  123.9925 11.6 59
  125.0136 48.2 246
  127.016 13.9 70
  127.0526 4.2 21
  128.0582 3.5 17
  132.0661 3.4 17
  135.9933 42.7 218
  138.0074 4.6 23
  139.0053 8.1 41
  139.0519 5.3 27
  140.0452 2.5 12
  141.0433 2.6 13
  142.05 18.3 93
  149.0396 4.2 21
  150.0078 26.4 134
  150.0438 17.4 88
  151.0048 9 45
  151.0525 85.7 437
  152.0235 8.7 44
  152.06 38.6 197
  153.0545 3 15
  153.0695 3.9 19
  163.0518 6.6 33
  163.9988 43.5 222
  164.06 12.7 64
  165.0682 121.1 618
  166.0648 16 81
  167.0712 9.7 49
  175.0411 2.3 11
  176.0479 30.6 156
  177.0212 89.8 458
  177.054 60 306
  178.0631 52.2 266
  179.0008 2.3 11
  179.0673 18.9 96
  180.0788 38.9 198
  185.0172 2.5 12
  190.0648 7.9 40
  191.0702 18.6 94
  192.0786 43.4 221
  193.0869 64.6 329
  194.0823 21.5 109
  199.0304 3.3 16
  201.0324 2.3 11
  202.0545 7.6 38
  203.0586 21 107
  204.0659 23.7 121
  205.0751 106.5 543
  206.0605 6.4 32
  212.0267 4.5 22
  213.0339 4.9 25
  214.0412 14 71
  218.0809 4.9 25
  219.092 23.8 121
  227.0418 5.1 26
  228.0443 36.2 184
  229.0502 8.4 42
  239.0368 195.6 999
  243.0678 5.3 27
  253.0522 4.6 23
  255.0663 27.3 139
//