ACCESSION: MSBNK-BAFG-CSL23111018538
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ir1-9500000000-c6b877795a6495a2d6a1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  35.997 1.1 22
  37.0057 6.4 130
  38.0138 4.5 91
  39.0213 12.7 259
  46.9663 1.8 36
  48.9821 2.8 57
  49.0056 2.3 46
  50.0137 21.8 445
  51.0212 31.5 643
  52.0297 0.6 12
  59.9983 4.4 89
  61.0053 15.2 310
  61.976 0.6 12
  62.0134 25.3 516
  63.0213 38.5 786
  64.016 2.3 46
  64.0279 1 20
  65.0363 7.9 161
  66.0455 1.1 22
  71.998 0.9 18
  72.9819 11.9 243
  73.0052 8.7 177
  74.0134 48.9 999
  75.0078 2 40
  75.0208 27.8 567
  76.0159 1.4 28
  76.0283 6 122
  77.0369 20.6 420
  78.0446 1.6 32
  83.9751 1.2 24
  83.9974 0.9 18
  84.9823 1.5 30
  85.0056 4.4 89
  86.0129 9.2 187
  87.0209 12.2 249
  88.0168 1.8 36
  88.0273 3.5 71
  89.0364 31.5 643
  90.0316 1 20
  90.0467 0.6 12
  96.9822 1.3 26
  97.0052 1.9 38
  97.9771 0.7 14
  98.0131 24.5 500
  99.011 24 490
  100.0152 8.9 181
  101.026 0.9 18
  101.0371 1.3 26
  102.0308 0.8 16
  102.0441 2.9 59
  104.048 1.5 30
  109.0035 2.2 44
  110.0124 5.8 118
  111.0047 0.7 14
  111.0202 3.7 75
  112.0165 0.7 14
  113.0367 10 204
  114.0313 4 81
  115.0526 12 245
  116.0468 0.7 14
  121.0056 1 20
  122.0122 9.5 194
  123.02 8.2 167
  123.9927 0.7 14
  124.0156 1.4 28
  124.0281 3.7 75
  125.0368 3.9 79
  126.0447 6.4 130
  127.0387 1.1 22
  127.0511 1.6 32
  135.0159 1.5 30
  137.0366 5.3 108
  138.0442 3.6 73
  139.0519 16.3 333
  140.0467 8.4 171
  146.0109 1.1 22
  147.0066 0.7 14
  148.0281 2 40
  149.0368 9.7 198
  150.0446 36.2 739
  151.051 11.5 234
  152.0589 3.8 77
  161.0371 3.4 69
  162.0438 8.2 167
  163.0528 32.8 670
  164.0476 11.6 236
  165.043 0.8 16
  165.0632 3.4 69
  166.0632 1.8 36
  174.0363 1.1 22
  175.0397 12.9 263
  176.0464 4.7 96
  177.0575 4.2 85
  178.0641 1 20
  188.0491 1.6 32
  189.0548 1.4 28
  190.0663 1.7 34
  191.0578 0.9 18
  192.0671 1 20
  204.0534 0.9 18
//