ACCESSION: MSBNK-BAFG-CSL23111014781
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-015c-0090000000-5b3a91c2a4faacf203ba
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  80.0487 1.1 11
  82.064 1.6 16
  130.0644 1.1 11
  152.0612 1 10
  165.0698 1.2 12
  178.0751 1.1 11
  179.0724 3 31
  191.0721 3 31
  192.0801 3.5 36
  193.0872 5.9 61
  202.076 1.9 19
  203.0724 1.2 12
  204.0797 2.1 21
  213.0327 1.1 11
  214.0409 17.2 178
  215.0762 1.7 17
  216.0797 11.3 117
  217.0878 22.7 235
  218.0953 10.2 105
  219.1044 1.6 16
  226.0413 1.6 16
  227.0471 1.3 13
  228.0564 7.7 79
  228.0788 6.1 63
  229.087 6.7 69
  230.0951 30.9 320
  231.1032 40.9 424
  232.1114 14.8 153
  233.1186 1 10
  238.0413 5 51
  240.0564 1.1 11
  241.0509 1 10
  241.0879 6.7 69
  242.0952 17.6 182
  243.1037 63.9 662
  244.1115 41.4 429
  245.1191 29.2 302
  246.1269 8 82
  247.1353 1.1 11
  250.0405 1.6 16
  251.049 24 248
  252.0563 51.7 536
  253.0635 7.4 76
  254.0949 1.2 12
  256.1108 11.1 115
  257.1195 5.5 57
  258.1269 58.1 602
  259.1343 10.5 108
  264.0567 11.4 118
  265.0643 12.1 125
  266.0722 96.3 999
  267.0794 25.9 268
  276.0579 2.2 22
  277.0637 6.5 67
  278.072 24.7 256
  279.0799 11.2 116
  280.088 44 456
  281.0939 1.6 16
  282.1023 1.3 13
  290.0714 1.1 11
  292.089 8.1 84
//