ACCESSION: MSBNK-BAFG-CSL23111014774
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-067i-0090000000-3fc84d6423c3d4da8aea
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  82.0647 3.3 21
  192.079 2.1 13
  193.0889 6 39
  204.0799 1.9 12
  214.0416 24.1 159
  216.0801 5.3 34
  217.0879 8.9 58
  218.0959 9 59
  219.1029 2.7 17
  226.0401 3.7 24
  228.0569 11.8 77
  228.0797 3.1 20
  229.0644 4.7 31
  229.088 3.8 25
  230.096 16.6 109
  231.1039 37.2 245
  232.1112 17.6 116
  233.1186 2.6 17
  238.0412 3.7 24
  241.0884 1.8 11
  242.0956 7.4 48
  243.1038 46.7 308
  244.1115 38.6 254
  245.1192 30.2 199
  246.1275 17.8 117
  247.1345 3.1 20
  251.0487 12.8 84
  252.0567 62.8 414
  253.0652 19.4 128
  254.0724 2.8 18
  256.1111 9.6 63
  257.1197 6 39
  258.1274 101.8 672
  259.1353 49.3 325
  264.057 8.6 56
  265.0652 10.6 69
  266.0728 151.3 999
  267.0806 94 620
  277.0644 7.1 46
  278.0726 29.1 192
  279.0809 37.7 248
  280.0885 87.7 579
  281.0964 19.2 126
  282.1039 11.3 74
  283.0619 1.6 10
  292.0883 16.1 106
  294.1043 8.3 54
  337.1086 1.7 11
//