ACCESSION: MSBNK-BAFG-CSL23111018533
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-4900000000-0bdec40bc783e065f0ba
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  37.0058 2 17
  38.0134 2.1 17
  39.0219 9.7 82
  48.9823 2.5 21
  50.0141 8.1 68
  51.0217 31.2 265
  61.0052 7.9 67
  61.9778 1.3 11
  62.0133 13.5 114
  63.0214 40.6 345
  64.0161 1.4 11
  64.0285 4 34
  65.0363 15.5 131
  66.0452 6.1 51
  72.9817 27.2 231
  73.005 3.5 29
  74.0129 25.4 215
  74.9996 1.2 10
  75.0212 34.4 292
  76.0161 1.9 16
  76.0288 3.8 32
  77.0369 57.6 489
  78.0441 2.8 23
  84.9815 3.1 26
  86.0151 1.4 11
  87.0216 3.6 30
  88.0162 3.8 32
  88.0292 5.2 44
  89.0365 96.4 819
  90.0445 20 170
  91.0518 4.3 36
  92.0467 2.4 20
  96.9815 4.5 38
  97.9816 1.2 10
  98.0123 3.2 27
  99.0028 39.6 336
  100.016 46.1 391
  101.037 2.7 22
  102.0322 2.5 21
  102.0445 3.8 32
  104.0475 8.6 73
  105.0437 1.2 10
  106.0624 3.5 29
  108.9828 2.9 24
  109.9882 2.5 21
  110.9979 6.9 58
  113.0364 5.7 48
  114.0313 9 76
  115.0523 27.6 234
  116.0373 4.9 41
  117.0558 5.4 45
  122.0129 1.7 14
  122.9968 10.6 90
  123.0197 5 42
  123.9919 11.4 96
  124.0276 1.9 16
  125.0132 3.3 28
  125.0365 13.7 116
  126.0441 10.7 90
  127.0174 3.4 28
  127.0518 9.5 80
  128.0559 4.4 37
  131.0584 2.2 18
  135.9935 3.1 26
  137.0359 1.8 15
  138.0438 3.7 31
  139.0033 1.7 14
  139.0525 33.7 286
  140.0482 16.8 142
  141.0541 1.3 11
  148.0263 1.2 10
  149.0362 25.3 215
  150.0448 115.2 979
  151.052 92 782
  152.06 37.3 317
  153.0571 5.2 44
  154.0623 1.3 11
  162.0463 2.7 22
  163.0521 43.4 368
  163.9998 2.2 18
  164.0594 47.5 403
  165.0683 82.4 700
  166.0635 28.6 243
  167.0723 6.5 55
  168.0662 2.1 17
  174.0398 1.4 11
  175.0402 22.6 192
  176.047 54.4 462
  177.0559 117.5 999
  178.0646 20.1 170
  179.0686 7.5 63
  180.0797 5.5 46
  185.013 1.8 15
  189.0546 1.8 15
  190.0639 14.8 125
  191.0705 12.9 109
  192.068 18.2 154
  193.0751 12.7 107
  194.0818 3.9 33
  200.0283 2 17
  202.0519 13.3 113
  203.056 12.7 107
  204.0591 15.3 130
  205.0771 4.8 40
  211.0171 4.3 36
  217.0759 1.2 10
  227.0361 1.7 14
  228.0433 2.3 19
  239.0347 7.8 66
//