ACCESSION: MSBNK-Athens_Univ-AU226803
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2268
CH$NAME: Loratadine
CH$NAME: ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H23ClN2O2
CH$EXACT_MASS: 382.1448057
CH$SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc4c2nccc4)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$LINK: CHEBI
6538
CH$LINK: KEGG
D00364
CH$LINK: PUBCHEM
CID:3957
CH$LINK: INCHIKEY
JCCNYMKQOSZNPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3820
CH$LINK: COMPTOX
DTXSID2023224
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.718 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 383.1515
MS$FOCUSED_ION: PRECURSOR_M/Z 383.1521
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-000i-0029000000-2c72b012fe760970ed01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
228.0561 C17H8O+ 2 228.057 -3.92
229.0639 C17H9O+ 2 229.0648 -4.09
258.127 C19H16N+ 2 258.1277 -2.93
259.1348 C13H22ClNO2+ 2 259.1334 5.62
260.1379 C12[13]CH22ClNO2+ 1 260.1373 2.33
266.0721 C20H10O+ 2 266.0726 -1.76
267.0803 C17H14ClN+ 2 267.0809 -2.23
268.0838 C16[13]CH14ClN+ 1 268.0848 -3.8
269.0773 C17H14[37]ClN+ 1 269.0785 -4.41
279.0803 C21H11O+ 2 279.0804 -0.35
280.0873 C21H12O+ 2 280.0883 -3.48
281.0957 C18H16ClN+ 2 281.0966 -2.99
282.103 C18H17ClN+ 2 282.1044 -4.86
283.0625 C19H9NO2+ 2 283.0628 -1
283.0943 C18H16[37]ClN+ 1 283.0942 0.58
284.1006 C18H17[37]ClN+ 1 284.102 -4.86
292.0877 C22H12O+ 2 292.0883 -1.89
294.1039 C19H17ClN+ 2 294.1044 -1.6
295.1067 C18[13]CH17ClN+ 1 295.1083 -5.3
296.101 C19H17[37]ClN+ 1 296.102 -3.28
302.1406 C20H18N2O+ 2 302.1414 -2.48
311.1297 C22H17NO+ 2 311.1305 -2.46
322.0853 C22H12NO2+ 2 322.0863 -3.1
337.11 C20H18ClN2O+ 1 337.1102 -0.59
338.1132 C19[13]CH18ClN2O+ 1 338.1141 -2.8
339.1073 C20H18[37]ClN2O+ 1 339.1078 -1.46
340.1098 C20H19ClNO2+ 1 340.1099 -0.25
341.1594 C21H24ClNO+ 1 341.1541 15.43
355.12 C20H20ClN2O2+ 1 355.1208 -2.26
383.1517 C22H24ClN2O2+ 1 383.1521 -1.11
384.155 C21[13]CH24ClN2O2+ 1 384.156 -2.67
385.1492 C22H24[37]ClN2O2+ 1 385.1497 -1.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
228.0561 14228 5
229.0639 14464 5
258.127 38800 15
259.1348 238480 98
260.1379 42320 17
266.0721 25328 10
267.0803 266740 109
268.0838 46760 19
269.0773 60924 25
279.0803 29132 11
280.0873 35380 14
281.0957 129044 53
282.103 134912 55
283.0625 12460 5
283.0943 30760 12
284.1006 35924 14
292.0877 14108 5
294.1039 246016 101
295.1067 43080 17
296.101 57660 23
302.1406 27100 11
311.1297 21720 8
322.0853 22372 9
337.11 2428956 999
338.1132 502688 206
339.1073 708996 291
340.1098 65700 27
341.1594 13692 5
355.12 28356 11
383.1517 1261768 518
384.155 252420 103
385.1492 299068 123
//
