ACCESSION: MSBNK-BAFG-CSL23111014787
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00li-0094000000-67755f34ed57eff271a0
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  214.0406 4.8 15
  228.0575 10.7 34
  229.0646 10.2 32
  231.1043 3.7 11
  232.1129 3.6 11
  243.1034 4.8 15
  244.1116 4.5 14
  245.1192 4.1 13
  246.1273 8.6 27
  247.1359 3.9 12
  248.0942 4.1 13
  252.056 5.8 18
  253.0643 13.3 42
  257.1186 3.4 10
  258.1275 33.3 106
  259.1357 116 371
  266.0728 41.5 132
  267.0809 198.3 634
  268.0876 7.1 22
  270.0546 8 25
  278.0733 4.3 13
  279.081 35.5 113
  280.0885 42 134
  281.0968 95.2 304
  282.1041 44.3 141
  283.0629 7.1 22
  292.0886 17.6 56
  294.1043 86.9 278
  302.1416 15.9 50
  311.1302 5.2 16
  322.0861 14.1 45
  337.1109 312 999
  339.1619 15.9 50
  355.1199 3.2 10
  383.1514 34.9 111
//