ACCESSION: MSBNK-BAFG-CSL23111018537
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fvr-3920000000-2d28bca0cb9e2c54b133
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  39.0221 5.7 40
  50.0139 3.2 22
  51.0214 19 136
  61.0059 3.7 26
  61.9778 1.4 10
  62.0135 6.3 45
  63.0212 26.1 187
  64.0287 1.9 13
  65.0367 8.8 63
  66.0455 3.1 22
  72.9821 16.9 121
  73.0057 2 14
  74.0133 9.7 69
  74.9996 1.9 13
  75.0213 28.5 204
  77.037 78.5 563
  84.9822 3.2 22
  88.0279 3.1 22
  89.0366 126 904
  90.0445 44.4 318
  91.0519 8.4 60
  92.0484 1.7 12
  96.9826 2.9 20
  98.9989 46.5 333
  100.0162 72.9 523
  101.0366 1.6 11
  102.0327 4.2 30
  104.047 17.2 123
  105.0429 1.5 10
  106.0624 7.7 55
  108.9808 3.1 22
  110.997 24.1 173
  114.0316 11.3 81
  115.0466 17.5 125
  116.0346 1.4 10
  116.0473 6 43
  117.0554 15.9 114
  122.9979 28.5 204
  123.9931 15.5 111
  125.0125 19.9 142
  125.0348 4.6 33
  126.0441 4.2 30
  127.0172 10.5 75
  127.0515 5 35
  128.0592 4.4 31
  132.0683 2.1 15
  135.9933 24.4 175
  138.0083 2.3 16
  139.0036 3.8 27
  139.0523 13 93
  140.0495 4.9 35
  142.0515 9.9 71
  149.0362 10.8 77
  150.0099 13.3 95
  150.044 37.9 272
  151.0037 6 43
  151.0525 115.1 826
  152.019 3 21
  152.0594 45.6 327
  153.0609 9.2 66
  163.0525 14.2 101
  164.0003 20.8 149
  164.0599 25 179
  165.0687 139.1 999
  166.0639 25.6 183
  167.0715 9.6 68
  168.0689 3.4 24
  175.0406 6 43
  176.0481 58.3 418
  177.0222 12.3 88
  177.0559 126.4 907
  178.0634 44.3 318
  179.0687 21.2 152
  180.0794 29.9 214
  185.0138 3.5 25
  186.0214 1.5 10
  190.064 14.5 104
  191.0719 20.6 147
  192.0784 27.2 195
  193.0796 36.6 262
  194.0832 21.6 155
  199.0304 2 14
  201.0285 3.8 27
  202.051 14 100
  203.0598 24.7 177
  204.0649 32.8 235
  205.0746 57.1 410
  206.0613 2.6 18
  211.0193 2.5 17
  212.0279 3.6 25
  213.0301 1.9 13
  214.0391 5.9 42
  218.0843 5.4 38
  219.0925 9.2 66
  227.0397 3.6 25
  228.0441 27.4 196
  229.0515 3.6 25
  239.0371 120 861
  243.0676 1.5 10
  253.0533 2.9 20
  255.0688 3.4 24
//