ACCESSION: MSBNK-BAFG-CSL23111014780
RECORD_TITLE: Loratadine; 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$NAME: Loratadine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₃ClN₂O₂
CH$EXACT_MASS: 382.1448
CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
CH$LINK: CAS 79794-75-5
CH$LINK: INCHIKEY JCCNYMKQOSZNPW-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 9.41 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 383.1521
MS$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$SPLASH: splash10-0gy6-0590000000-1f8f32d0cc1bf0fccae7
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  51.0225 0.5 14
  63.0229 1 29
  65.0382 0.9 26
  74.0145 0.4 11
  75.0225 0.7 20
  77.0384 1.5 43
  89.0382 1.9 55
  98.0149 0.9 26
  102.0462 0.8 23
  113.0374 1.4 40
  115.0537 2.6 75
  125.0382 0.8 23
  126.0462 2 58
  127.0534 0.7 20
  128.0602 0.7 20
  137.0375 0.8 23
  139.0535 4.8 140
  140.0482 1.8 52
  149.0386 1.8 52
  150.0455 8.9 259
  151.0531 8.2 239
  152.061 5.4 157
  154.0651 0.6 17
  161.0373 1.1 32
  162.0446 2.2 64
  163.0532 15.7 458
  164.0484 1.2 35
  164.0606 4.3 125
  165.0687 3.8 110
  166.0649 1.1 32
  167.0707 0.5 14
  174.0452 3.9 113
  175.0537 6.1 178
  176.0612 8.4 245
  177.057 3 87
  178.0655 1.2 35
  179.059 0.5 14
  186.0442 1.3 37
  187.0535 21.8 636
  188.0604 11.6 338
  189.0685 15.7 458
  190.0646 6.1 178
  191.0713 4.1 119
  192.0804 0.9 26
  198.0455 1.1 32
  199.0537 4.6 134
  200.0619 24.3 709
  201.0687 15.4 449
  202.0766 12.4 362
  203.0718 4.1 119
  204.0557 0.6 17
  204.0786 1 29
  211.0531 2.9 84
  212.0554 3.5 102
  213.0689 14 408
  214.0647 18.4 537
  215.0719 7.7 224
  216.0794 7.8 227
  217.0876 1 29
  218.0969 0.7 20
  223.0282 0.6 17
  224.0511 0.5 14
  224.0613 1 29
  225.057 3.1 90
  226.0646 11.1 324
  227.0725 15.5 452
  228.0803 19.6 572
  229.0796 0.5 14
  229.0896 1.6 46
  230.0931 1 29
  236.051 0.4 11
  238.0641 9.7 283
  239.0728 6.8 198
  240.0801 34.2 999
  241.0882 20.8 607
  242.0949 3.4 99
  251.0742 1.1 32
  252.0794 1.7 49
  253.0869 1.7 49
  254.0952 3 87
//