ACCESSION: MSBNK-BAFG-CSL23111014786
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00l6-0090000000-dc5eb667fde3c43dfca0
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  80.0488 0.9 13
  82.0644 1.4 20
  115.0539 0.7 10
  117.0576 0.9 13
  130.0642 1.3 19
  154.0632 1.1 16
  164.0615 0.7 10
  165.0679 2.3 33
  167.0723 1.5 22
  178.0627 1.7 24
  179.0723 9.5 139
  180.0794 1.1 16
  189.0697 2.6 38
  190.063 1.7 24
  191.0715 4.3 63
  192.0806 5.9 86
  193.0874 7 102
  201.0678 1 14
  202.077 4 58
  203.0725 1.8 26
  203.0847 1.3 19
  204.0798 5.4 79
  205.0852 0.8 11
  213.033 0.9 13
  214.0412 14 205
  214.0624 0.7 10
  215.0721 1.4 20
  215.0834 1.9 27
  216.08 26.4 387
  217.0877 36 528
  218.0955 8.2 120
  219.1024 3 44
  226.0407 2.5 36
  227.0474 1.7 24
  227.0753 1.3 19
  228.0562 6.4 93
  228.0801 17.4 255
  229.0877 17.3 253
  230.0952 60.6 888
  231.1032 33.7 494
  232.1106 7.6 111
  238.0415 6.5 95
  240.0578 0.9 13
  240.08 2.3 33
  241.0877 18.1 265
  242.0959 45.9 673
  243.1036 68.1 999
  244.1114 40.2 589
  245.119 19.2 281
  246.1262 2.6 38
  250.0403 4.3 63
  251.049 35.6 522
  252.0568 31.9 467
  253.0649 2 29
  254.0944 2.3 33
  255.1026 1.1 16
  256.1108 17.8 261
  257.119 6.3 92
  258.1271 29 425
  259.1343 1.4 20
  262.0407 0.8 11
  264.0565 14.8 217
  265.0655 12.2 178
  266.0721 53.9 790
  267.0793 4.3 63
  275.0496 0.9 13
  276.0579 2.3 33
  277.0627 5.2 76
  278.0715 12.1 177
  279.0794 3.3 48
  280.0884 16.2 237
  290.0724 1.9 27
  292.0866 2.2 32
//