ACCESSION: MSBNK-LCSB-LU123702
RECORD_TITLE: Loratadine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1237
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9255
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9250
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Loratadine
CH$NAME: ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H23ClN2O2
CH$EXACT_MASS: 382.1448
CH$SMILES: CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2
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$LINK: CHEBI
6538
CH$LINK: KEGG
D00364
CH$LINK: PUBCHEM
CID:3957
CH$LINK: INCHIKEY
JCCNYMKQOSZNPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3820
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.754 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1521
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28807410
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0019-0019000000-9e3a2e928cf2b8a969a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0391 C3H6NO2+ 2 88.0393 -1.97
102.0549 C4H8NO2+ 2 102.055 -0.07
126.0549 C6H8NO2+ 2 126.055 -0.71
154.0861 C8H12NO2+ 2 154.0863 -1.11
228.0571 C17H8O+ 2 228.057 0.4
248.0944 C16H12N2O+ 2 248.0944 -0.26
258.1274 C19H16N+ 2 258.1277 -1.21
259.1355 C19H17N+ 2 259.1356 -0.07
267.0809 C17H14ClN+ 2 267.0809 -0.12
268.0883 C20H12O+ 2 268.0883 0.18
270.0554 C15H11ClN2O+ 2 270.0554 -0.19
279.0807 C18H14ClN+ 2 279.0809 -0.68
281.0965 C18H16ClN+ 2 281.0966 -0.32
282.1043 C18H17ClN+ 2 282.1044 -0.25
292.0883 C22H12O+ 2 292.0883 0.09
294.1043 C19H17ClN+ 2 294.1044 -0.4
302.1412 C20H18N2O+ 2 302.1414 -0.58
311.1306 C22H17NO+ 2 311.1305 0.46
320.0844 C20H15ClNO+ 1 320.0837 2.24
322.087 C19H15ClN2O+ 2 322.0867 0.65
337.1101 C20H18ClN2O+ 1 337.1102 -0.45
339.162 C21H24ClN2+ 1 339.1623 -0.63
348.1831 C22H24N2O2+ 1 348.1832 -0.45
355.1205 C20H20ClN2O2+ 1 355.1208 -0.66
383.152 C22H24ClN2O2+ 1 383.1521 -0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
88.0391 16532.8 1
102.0549 25885.1 2
126.0549 13773.8 1
154.0861 47311.6 3
228.0571 52419.2 4
248.0944 20098.6 1
258.1274 76213.6 5
259.1355 604098.2 46
267.0809 578404.4 44
268.0883 37525 2
270.0554 33850.1 2
279.0807 48075.9 3
281.0965 264116.7 20
282.1043 456147.4 35
292.0883 45444.4 3
294.1043 866059.6 66
302.1412 84875.9 6
311.1306 113543.8 8
320.0844 13929.6 1
322.087 64885.3 5
337.1101 12918929 999
339.162 297951 23
348.1831 39907.2 3
355.1205 225707.5 17
383.152 11997474 927
//
