ACCESSION: MSBNK-BAFG-CSL23111018545
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0w4r-5900000000-e93c799bdb58f5a7b193
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  37.0059 2.2 18
  38.0138 2.4 19
  39.0212 10.5 86
  46.9659 1.2 9
  48.9819 3.6 29
  50.0138 10.7 88
  51.0214 35.4 292
  59.9972 2.3 18
  61.0052 8.4 69
  62.0133 16.8 138
  63.0213 43.3 357
  64.0164 1.3 10
  64.0284 3 24
  65.0369 12.9 106
  66.0445 4.1 33
  72.982 24.8 204
  73.0056 4.6 37
  74.0135 30.8 254
  75.0082 1.4 11
  75.0208 31.7 261
  76.0173 2.1 17
  76.0286 4.8 39
  77.0369 48.8 402
  78.0437 2 16
  84.9822 3.7 30
  85.006 1.7 14
  86.0128 2.8 23
  87.0212 5.9 48
  88.0156 3.2 26
  88.0284 5.1 42
  89.0368 69.5 573
  90.0326 2.1 17
  90.0441 8.9 73
  91.0518 3.5 28
  92.0478 1.7 14
  96.9821 3.8 31
  98.013 9 74
  99.0074 29.8 245
  100.0163 28.8 237
  101.0366 2.7 22
  102.0321 2 16
  102.0442 4.2 34
  104.0473 6 49
  106.063 2.6 21
  108.9821 1.5 12
  110.0128 1.4 11
  110.9972 2.6 21
  111.0218 1.6 13
  113.0365 8 65
  114.0338 5.6 46
  115.0516 22.9 188
  116.0471 4.1 33
  117.0549 1.5 12
  122.013 3.6 29
  122.9974 4.1 33
  123.0201 8.5 70
  123.9922 5.7 47
  124.0279 4.4 36
  125.0081 1.7 14
  125.0364 12.6 103
  126.0452 12.5 103
  127.0176 2.4 19
  127.0495 7.5 61
  128.0515 3.4 28
  129.0433 1.4 11
  137.0375 3.8 31
  138.0446 4 32
  139.0524 38.3 315
  140.0474 18.5 152
  148.0285 2.1 17
  149.0367 30 247
  150.0445 121.1 999
  151.0519 58.9 485
  152.0592 22.4 184
  153.0544 4.1 33
  161.0333 1.5 12
  162.0452 5.4 44
  163.0525 49.9 411
  164.0595 37.9 312
  165.0675 41.9 345
  166.0634 18.2 150
  167.0706 4 32
  168.0712 1.4 11
  174.0356 2.5 20
  175.04 25.9 213
  176.0475 32.8 270
  177.0558 64.8 534
  178.0641 9.6 79
  179.0653 4.8 39
  180.0805 2.1 17
  188.0475 2 16
  189.0553 2.2 18
  190.0654 10.4 85
  191.0654 7.6 62
  192.0681 13.2 108
  193.0741 3.7 30
  200.0319 1.3 10
  202.0508 8.3 68
  203.0584 4.5 37
  204.0547 5.6 46
  211.0164 2.7 22
//