ACCESSION: MSBNK-BAFG-CSL23111018534
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ufr-3910000000-1f993fdd059daea18eaf
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  39.0215 7.1 46
  48.9829 1.8 11
  50.0132 5 32
  51.0216 28.5 186
  61.0051 4.3 28
  61.9774 1.8 11
  62.0138 9.6 62
  63.0215 33.7 220
  64.0289 3.2 20
  65.0371 11.4 74
  66.0445 6.2 40
  72.982 26.1 170
  73.0049 2.9 18
  74.0132 18.6 121
  75.0211 35.9 235
  77.0369 73.4 480
  78.0457 1.9 12
  84.9832 2.6 17
  87.0206 3 19
  88.0163 3.2 20
  88.0284 5.5 36
  89.0369 124.2 813
  90.0444 32.9 215
  91.0523 6.5 42
  92.0474 4.1 26
  96.9828 3.9 25
  98.0118 1.6 10
  98.9996 47.5 310
  100.0162 69.8 456
  101.037 1.9 12
  102.0329 2.3 15
  102.0449 1.9 12
  104.0475 12.8 83
  105.0482 2.1 13
  106.0628 6.7 43
  108.982 3.6 23
  109.9922 2.2 14
  110.9972 15.3 100
  113.0364 2.3 15
  114.0319 12 78
  115.0513 21.1 138
  116.0351 2.3 15
  116.0466 5.1 33
  117.055 11.3 73
  122.9975 24 157
  123.9937 16.5 108
  125.0132 8.7 56
  125.0365 6.8 44
  126.0438 6.8 44
  127.0164 7.5 49
  127.0394 1.8 11
  127.052 6.2 40
  128.0592 5.4 35
  131.0597 1.7 11
  132.0667 2.2 14
  135.9919 12.3 80
  138.0096 1.7 11
  139.0043 2.9 18
  139.0532 21.3 139
  140.0485 10.4 68
  142.051 3.3 21
  149.037 20.5 134
  150.0108 5.2 34
  150.0443 80.1 524
  151.0027 2.5 16
  151.0532 119.5 782
  152.0596 48.2 315
  153.063 9 58
  154.0619 1.7 11
  163.0543 27.2 178
  163.9991 9 58
  164.0605 35.6 233
  165.0689 135.9 889
  166.0635 32.9 215
  167.0708 7.9 51
  168.0681 3.5 22
  175.0403 13.2 86
  176.048 60.4 395
  177.0219 2.1 13
  177.0562 152.6 999
  178.0643 32.3 211
  179.0671 14.7 96
  180.0786 17.1 111
  185.0136 3.9 25
  186.0198 1.8 11
  190.0642 17.2 112
  191.0729 21.1 138
  192.0711 21.8 142
  193.0759 29.1 190
  194.0822 13.2 86
  199.0292 1.9 12
  200.0286 1.7 11
  201.0515 2 13
  202.0503 17.1 111
  203.0593 21.2 138
  204.0634 28.2 184
  205.0742 22.4 146
  211.0182 4.7 30
  213.032 1.9 12
  214.0411 3 19
  217.074 1.6 10
  218.0835 2.6 17
  219.093 2.4 15
  227.0343 3.6 23
  228.0431 11.3 73
  229.0518 1.8 11
  239.0368 42.4 277
//