ACCESSION: MSBNK-BAFG-CSL23111014773
RECORD_TITLE: Loratadine; 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$NAME: Loratadine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-00kf-0190000000-939d5317da7ce448ed73
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  89.0379 0.9 14
  115.0539 1 16
  117.0567 1.7 27
  128.0614 0.7 11
  130.0646 1.2 19
  151.0544 2.2 35
  152.0607 3.4 55
  154.0639 1 16
  163.0526 1.1 17
  164.06 2 32
  165.0694 5.1 82
  166.0643 1.8 29
  167.0715 1.5 24
  175.0558 0.7 11
  176.0609 2.5 40
  177.0616 1.8 29
  178.0642 3.7 59
  179.072 9.4 152
  180.08 0.8 12
  187.0531 0.8 12
  188.0609 1.1 17
  189.0685 12 194
  190.064 4.9 79
  191.0719 8.9 144
  192.0801 8.1 131
  193.0873 4.8 77
  199.0279 0.9 14
  200.0607 1.8 29
  201.0679 2.5 40
  202.0769 16.4 265
  203.0722 9 145
  204.0798 8.7 140
  205.0871 1.6 25
  213.032 1.6 25
  213.068 1.8 29
  214.0417 2.4 38
  214.0636 4.5 72
  215.0739 9.3 150
  216.0799 58.4 945
  217.0878 30.3 490
  218.0953 6.1 98
  219.1021 0.6 9
  223.0307 1.1 17
  226.0408 1.6 25
  226.0756 1.2 19
  227.0492 1.4 22
  227.0713 3.8 61
  228.0567 1.8 29
  228.0799 40.3 652
  229.0874 34.1 552
  230.0953 61.7 999
  231.1029 9.7 157
  232.1109 1.6 25
  238.04 2.8 45
  239.0773 0.7 11
  240.0546 0.7 11
  240.0796 9.3 150
  241.0877 55 890
  242.0955 57.2 926
  243.1037 36.5 590
  244.1112 26.1 422
  245.1188 2.5 40
  250.0409 9.1 147
  251.0491 24.4 395
  252.0556 5.5 89
  254.0962 7.9 127
  255.1031 1.8 29
  256.1107 14 226
  257.118 1.7 27
  258.126 3.2 51
  262.0392 1.5 24
  263.0487 2.2 35
  264.0567 17.3 280
  265.0638 6.1 98
  266.0716 5.8 93
  275.0485 1.4 22
  276.0571 1.8 29
  277.0656 1.7 27
  278.0735 2.8 45
  280.0878 2.1 34
  288.0564 0.8 12
  290.0727 0.9 14
//