ACCESSION: MSBNK-BAFG-CSL23111014776
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00mo-0190000000-5799e09d6fa17bd375a5
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  77.0379 1.1 15
  80.0483 1.2 16
  115.0525 1.6 21
  128.0606 1.1 15
  130.0643 0.9 12
  139.0524 0.9 12
  150.0443 0.8 10
  151.0534 2.8 38
  152.0611 6.3 85
  154.0647 1.2 16
  163.0537 3 40
  164.0613 2.1 28
  165.0693 7.7 105
  166.0646 1.3 17
  167.0714 1.7 23
  175.0536 1.1 15
  176.0614 4.7 64
  177.0604 2 27
  178.0655 4.3 58
  179.0722 8.5 116
  187.0545 2.3 31
  188.0599 2.5 34
  189.0692 18.7 255
  190.0643 5.8 79
  191.0716 9.4 128
  192.0801 7.1 96
  193.0884 4 54
  199.0293 1.1 15
  200.0614 2.1 28
  201.0685 5 68
  202.0767 20.7 282
  203.0722 6.1 83
  203.0855 1.9 25
  204.0796 7.8 106
  205.0856 1.8 24
  213.033 2.2 30
  213.0696 3.3 45
  214.0408 1.1 15
  214.0649 10.8 147
  215.0723 14.4 196
  216.0802 60 818
  217.0879 26 354
  218.0957 3.6 49
  223.0293 1 13
  226.0705 2.7 36
  227.0493 0.8 10
  227.0734 10.3 140
  228.0806 58 791
  229.0877 35.1 479
  230.0957 44.5 607
  231.1031 4.6 62
  238.0409 2 27
  239.0759 1.5 20
  240.08 23 313
  241.0883 73.2 999
  242.0958 47.2 644
  243.1035 20.5 279
  244.1116 16 218
  245.1173 0.7 9
  250.0408 9.2 125
  251.049 16.5 225
  252.0571 1.4 19
  253.0877 1 13
  254.0963 9.5 129
  255.102 2.4 32
  256.1115 11.8 161
  258.1275 1.2 16
  262.0413 1.7 23
  263.0493 1.2 16
  264.0568 14.5 197
  265.065 1.9 25
  266.0725 1.8 24
  274.0408 0.8 10
  275.047 1.7 23
  276.0563 1.3 17
  277.065 1.1 15
  278.0709 2.4 32
  280.0864 0.7 9
  288.0554 0.8 10
//