ACCESSION: MSBNK-BAFG-CSL23111014777
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0f96-0490000000-0064d3ac9426ba213a30
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  51.0234 0.4 10
  63.022 0.7 18
  65.039 0.6 15
  74.0146 0.6 15
  75.0226 0.6 15
  77.0379 1.2 31
  78.0335 0.6 15
  89.0377 1.4 36
  98.0139 0.5 13
  102.0461 1.1 28
  113.0385 1.1 28
  115.0534 2.7 70
  117.0567 0.5 13
  125.038 0.5 13
  126.045 1.5 39
  127.0531 0.5 13
  128.0607 0.8 20
  137.0386 0.6 15
  139.0531 3.8 99
  140.0471 1.5 39
  149.0371 1.6 41
  150.0447 6.2 161
  151.0527 10.2 266
  152.0608 7.9 206
  153.0582 1.1 28
  154.0644 0.6 15
  161.0364 0.6 15
  162.0456 1.2 31
  163.0533 12.5 326
  164.0474 0.5 13
  164.0612 5 130
  165.069 6 156
  166.0646 1.3 33
  167.0722 0.5 13
  174.0457 2 52
  175.0536 4.8 125
  176.0607 8.8 229
  177.0563 3.2 83
  178.0632 1.9 49
  179.0595 0.4 10
  179.0732 1.1 28
  186.0467 1.3 33
  187.0529 16.6 432
  188.0609 12.1 315
  189.069 20.3 529
  190.0637 9.8 255
  191.0719 6.2 161
  192.0792 1.4 36
  198.0456 0.8 20
  199.0515 2.5 65
  200.0613 19 495
  201.0684 17.2 448
  202.0759 22.9 597
  203.071 5.7 148
  204.056 0.8 20
  204.0799 2.7 70
  211.0516 1 26
  212.0484 1.6 41
  212.0602 0.9 23
  213.0685 11.7 305
  214.0644 23.9 623
  215.072 11.9 310
  216.0801 18.2 474
  217.0869 1.9 49
  223.0296 0.5 13
  224.0593 0.6 15
  225.0557 2.8 73
  226.0638 6.5 169
  227.0718 21.1 550
  228.0796 34 886
  229.0874 7.8 203
  230.0942 2.4 62
  236.0292 0.5 13
  238.0629 5.8 151
  239.0721 8.1 211
  240.0801 38.3 999
  241.088 37.7 983
  242.0952 7.7 200
  243.1046 1.2 31
  250.0411 1.3 33
  251.0506 1.1 28
  252.0786 3.1 80
  253.0863 1.5 39
  254.0962 5.6 146
  256.1139 0.5 13
  262.0417 0.9 23
  264.0544 0.6 15
  274.0405 0.4 10
  275.0498 0.6 15
//