ACCESSION: MSBNK-BAFG-CSL23111018548
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ir0-9400000000-2364c336e6b665965599
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  35.9979 1.3 25
  37.0061 6.4 123
  38.0136 4.9 94
  39.0215 13.4 258
  46.9668 2.3 44
  48.9824 1.9 36
  49.0052 4.5 86
  50.0138 25 482
  51.0215 35.5 684
  52.0162 1 19
  52.0307 0.6 11
  59.9969 3.6 69
  61.0054 18.3 352
  61.9761 0.6 11
  62.0134 27.6 532
  63.0212 37.7 727
  64.0152 2.6 50
  64.0282 1.3 25
  65.0365 6.2 119
  66.0439 0.8 15
  72.982 10.8 208
  73.0051 10.2 196
  74.013 51.8 999
  75.0077 2.2 42
  75.0208 18.6 358
  76.0153 2 38
  76.0281 5.9 113
  77.0364 13.1 252
  78.0438 1.1 21
  83.9733 0.8 15
  83.9974 1.2 23
  84.9809 1.1 21
  85.005 7.2 138
  86.0128 12.7 244
  87.0086 0.8 15
  87.0208 11.3 217
  88.0147 3.2 61
  88.0282 2.4 46
  89.0367 22.3 430
  90.0443 0.7 13
  91.052 0.6 11
  96.9814 0.7 13
  97.0032 3.4 65
  98.0128 28.3 545
  99.0085 13.3 256
  99.0195 8.7 167
  100.0161 3.8 73
  100.0264 3.7 71
  101.0342 0.9 17
  102.0321 0.6 11
  102.043 1.8 34
  104.0464 0.9 17
  109.0039 2.3 44
  110.0139 8 154
  111.006 0.7 13
  111.0202 4.3 82
  112.0148 0.8 15
  113.0359 9.2 177
  114.0344 2.8 54
  115.0525 7.7 148
  121.0036 1.2 23
  122.013 10.1 194
  123.0097 5.6 108
  123.0211 4.4 84
  124.017 1.4 27
  124.0279 2.1 40
  125.0374 2.3 44
  126.0439 4.9 94
  127.0384 0.9 17
  135.0186 0.8 15
  137.0362 5.3 102
  138.0447 2.9 55
  139.0527 9.7 187
  140.046 5.3 102
  146.0158 0.6 11
  147.0076 1.3 25
  148.0294 0.8 15
  149.0369 6.7 129
  150.0437 18.7 360
  151.05 5.2 100
  152.0588 2.2 42
  161.0361 4 77
  162.0424 8 154
  163.0522 20.4 393
  164.0498 7 135
  165.0525 0.9 17
  166.0638 0.7 13
  175.0407 5.3 102
  176.048 1.5 28
  177.0583 2.1 40
  178.0599 1 19
  188.0481 1.8 34
  189.0515 0.7 13
  191.0622 1.2 23
//