ACCESSION: MSBNK-BAFG-CSL23111014785
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0006-0090000000-51a0ffbd16fecb67aff8
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  80.0482 1.4 21
  117.0552 1 15
  128.0595 0.7 10
  130.0643 1.3 19
  151.0535 1 15
  152.0604 2.4 36
  154.0629 0.9 13
  164.0598 1.2 18
  165.0687 3.8 57
  167.0716 1.4 21
  176.06 1.5 22
  178.0637 1.6 24
  178.0743 1 15
  179.0719 10.8 162
  188.0598 1.2 18
  189.0692 8.1 121
  190.0643 2.8 42
  191.0717 6.3 94
  192.0789 5.9 88
  193.0873 6.2 93
  199.0293 1.1 16
  200.0603 0.7 10
  201.0679 1.1 16
  202.0767 11 165
  203.0719 6 90
  204.0796 5.7 85
  205.0892 1 15
  213.0329 2 30
  214.0399 7.2 108
  214.0647 2.1 31
  215.073 6.9 103
  216.0797 45 677
  217.0878 35.3 531
  218.0955 6.8 102
  219.103 0.9 13
  226.0399 1.6 24
  227.0473 1.1 16
  227.0714 3 45
  228.0569 2.1 31
  228.0798 30.4 457
  229.0874 26.4 397
  230.0951 66.4 999
  231.1033 22.5 338
  232.1102 2.2 33
  238.0405 4.6 69
  239.0815 0.7 10
  240.0791 4 60
  241.0875 38.3 576
  242.0952 53.5 804
  243.1035 49.6 746
  244.1109 35.4 532
  245.1186 8.9 133
  246.1241 1.1 16
  250.0402 6.7 100
  251.0481 32.8 493
  252.0562 12.3 185
  254.0939 4.9 73
  255.1034 1.7 25
  256.1108 18.6 279
  257.1164 2.8 42
  258.1271 7.6 114
  262.0397 1.1 16
  263.0494 1.6 24
  264.056 15.4 231
  265.064 7.5 112
  266.0721 17.6 264
  275.0469 1.4 21
  276.055 2.3 34
  277.0623 3.9 58
  278.0709 4.8 72
  279.0791 1.8 27
  280.0869 4.5 67
  290.0715 1.4 21
  292.091 0.8 12
//