ACCESSION: MSBNK-BAFG-CSL23111014784
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-067i-0090000000-62458336cad6d99c627d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  82.0646 2 11
  193.0879 3.1 17
  214.0415 16.2 90
  217.0884 3.4 19
  218.0964 3 16
  219.1042 1.9 10
  227.0499 1.8 10
  228.0568 12.5 70
  229.0648 8.9 49
  230.0957 6.9 38
  231.104 21.9 122
  232.111 9.2 51
  233.1198 4.1 22
  242.0963 3.4 19
  243.104 18.8 105
  244.1114 19.9 111
  245.1192 14 78
  246.127 18.5 103
  247.1349 6.5 36
  248.0931 2.1 11
  251.0506 3.8 21
  252.0575 36.6 205
  253.0654 22.5 126
  256.1115 4.2 23
  257.1199 5.7 31
  258.1274 72.3 405
  259.1353 94 527
  264.0564 3.4 19
  265.0648 5.7 31
  266.0731 103.3 579
  267.0806 178.1 999
  268.0883 2.3 12
  270.0539 3.6 20
  277.0656 4 22
  278.0717 16.2 90
  279.0809 50.8 284
  280.0884 86.4 484
  281.0964 61.6 345
  282.1039 25.5 143
  283.0629 3.7 20
  292.0886 19.2 107
  294.104 36.7 205
  302.1412 4.5 25
  322.0857 7.9 44
  337.11 28.1 157
  339.1615 4.1 22
//