ACCESSION: MSBNK-BAFG-CSL23111014772
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-002f-0390000000-d2658e74abede637e4a0
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  63.0224 0.8 14
  77.0383 0.8 14
  78.0337 0.6 10
  89.0376 1.7 30
  115.0537 2.3 40
  126.0456 1.3 23
  127.0535 0.7 12
  128.0608 1.2 21
  139.053 3.5 61
  140.0484 1.2 21
  149.0378 0.6 10
  150.0454 4.2 74
  151.0533 7.8 138
  152.0609 5.9 104
  153.0552 0.8 14
  154.0634 1.1 19
  162.0444 0.9 15
  163.0531 11.8 209
  164.0482 0.8 14
  164.0606 3.8 67
  165.069 7.3 129
  166.0643 1.4 24
  167.0717 1.2 21
  174.0441 0.9 15
  175.0527 3.3 58
  176.0605 7.9 139
  177.0565 3.4 60
  178.0637 4.1 72
  179.0721 3.2 56
  187.0534 10.1 178
  188.0606 9.1 161
  189.0686 23.9 423
  190.064 9.6 170
  191.0715 8 141
  192.08 2.4 42
  199.0539 1.4 24
  200.061 13 230
  201.0673 14.7 260
  202.0756 25.7 455
  203.0715 7.6 134
  204.0789 3.6 63
  211.0538 0.6 10
  212.0586 1.1 19
  213.0685 10.4 184
  214.0641 20.1 356
  215.0718 18.2 322
  216.0796 32.7 579
  217.0874 5.2 92
  218.0921 0.6 10
  223.0309 0.7 12
  225.0571 1.3 23
  226.0642 4.1 72
  227.0718 21.6 382
  228.0801 55.4 981
  229.0872 16 283
  230.0943 7.8 138
  238.0405 0.9 15
  238.0631 2.6 46
  239.0712 4.7 83
  240.0796 39.7 703
  241.0875 56.4 999
  242.0949 16.6 294
  243.102 4.1 72
  244.1098 1.5 26
  250.041 4.1 72
  251.0478 2 35
  252.0791 1.7 30
  253.0875 1 17
  254.0945 7.2 127
  255.1034 0.8 14
  256.1103 1.5 26
  262.0396 1.4 24
  264.0551 2.1 37
  275.0484 0.9 15
//