ACCESSION: MSBNK-BAFG-CSL23111014775
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$SPLASH: splash10-05nr-0093000000-ec2ff78d4471e09613c7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  214.0412 8.3 37
  228.0565 11.6 51
  229.0642 9.1 40
  230.0962 3.7 16
  231.1047 8 35
  232.1122 4.6 20
  243.1026 10.1 45
  244.1106 8.7 38
  245.1187 5.6 25
  246.1275 8.3 37
  247.1346 3.4 15
  248.0929 4.1 18
  252.0562 12.6 56
  253.065 14.4 64
  257.1199 4.1 18
  258.1273 46.5 208
  259.135 89.3 400
  265.0637 3.1 13
  266.0726 54 241
  267.0804 148.6 665
  268.0869 3.5 15
  270.0543 5 22
  278.0721 7.6 34
  279.0803 30.4 136
  280.0883 48.2 215
  281.0961 68.2 305
  282.1038 29.5 132
  283.0623 4.5 20
  292.0883 15.5 69
  294.1039 57.6 258
  302.1395 8.2 36
  311.1312 2.2 9
  322.086 11.8 52
  337.1099 223 999
  339.1615 10.4 46
  383.1517 65.1 291
//