ACCESSION: MSBNK-BAFG-CSL23111014782
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-002f-0290000000-bb55be40593d687661a5
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  77.0374 1.3 17
  78.0335 0.8 11
  80.0489 0.9 12
  89.0374 1.3 17
  115.0543 1.7 23
  117.0564 0.7 9
  127.0525 0.9 12
  128.0616 1.5 20
  139.0543 2.1 29
  150.045 2.6 35
  151.0526 5.2 71
  152.0611 6.9 95
  154.0644 1 13
  163.0528 7.1 98
  164.0603 2.9 40
  165.0682 7.4 102
  166.0632 1.6 22
  167.0721 1.3 17
  175.0528 2.5 34
  176.0612 7.2 99
  177.0578 3.4 46
  178.0637 4.6 63
  179.0708 5.5 75
  187.0526 3.5 48
  188.0611 6 82
  189.0685 24.5 338
  190.0639 10.3 142
  191.0718 9.3 128
  192.0798 5.8 80
  193.0875 1.7 23
  200.0609 6.9 95
  201.0685 8.7 120
  202.0767 29.8 411
  203.0719 9.8 135
  204.0785 8.4 116
  205.0894 0.9 12
  212.0572 0.8 11
  213.0329 1 13
  213.069 5.8 80
  214.0644 16 221
  215.0726 19.5 269
  216.0794 46.3 639
  217.0876 12.8 176
  218.0951 1.9 26
  223.029 1.2 16
  226.0414 0.8 11
  226.0651 2.8 38
  227.0714 11 151
  228.0798 61 842
  229.0873 29.7 410
  230.0955 24.6 339
  231.1038 2 27
  238.04 1.1 15
  238.0627 1.8 24
  239.0713 3.3 45
  240.0797 34.3 473
  241.0873 72.3 999
  242.095 30.1 415
  243.1027 11.4 157
  244.1102 6 82
  250.04 8.4 116
  251.0472 7.4 102
  252.0807 1.5 20
  253.0876 1.2 16
  254.0948 12.4 171
  255.104 1.6 22
  256.1102 3.9 53
  262.0409 2 27
  263.0472 0.8 11
  264.0571 6.3 87
  275.0498 1.5 20
  276.0542 1 13
  277.0625 1.1 15
  278.0708 1.7 23
  288.0543 1 13
//