ACCESSION: MSBNK-Athens_Univ-AU226804
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.726 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$FOCUSED_ION: BASE_PEAK 383.1523
MS$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: splash10-015i-0092000000-a58f6f1f1d883da1039d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0536 C6H8NO2+ 2 126.055 -10.75
154.0846 C8H12NO2+ 2 154.0863 -10.83
214.0408 C13H9ClN+ 2 214.0418 -4.48
216.0375 C13H9[37]ClN+ 1 216.0394 -8.89
228.0565 C14H11ClN+ 2 228.0575 -4.38
229.0639 C14H12ClN+ 2 229.0653 -5.85
230.0541 C14H11[37]ClN+ 1 230.0551 -4.35
230.066 C13[13]CH12ClN+ 1 230.0692 -13.7
231.061 C14H12[37]ClN+ 1 231.0629 -8.05
231.103 C11H18ClNO2+ 2 231.1021 4.15
232.1102 C11H19ClNO2+ 2 232.1099 1.31
233.1181 C11H20ClNO2+ 2 233.1177 1.85
243.1028 C12H18ClNO2+ 2 243.1021 2.89
244.1109 C12H19ClNO2+ 2 244.1099 4.28
245.118 C12H20ClNO2+ 2 245.1177 1.18
246.1264 C12H21ClNO2+ 2 246.1255 3.49
247.1337 C12H22ClNO2+ 2 247.1334 1.51
248.0932 C16H12N2O+ 2 248.0944 -4.75
252.0568 C19H8O+ 2 252.057 -0.71
253.0642 C16H12ClN+ 2 253.0653 -4.41
254.0682 C15[13]CH12ClN+ 1 254.0692 -3.89
255.0616 C16H12[37]ClN+ 1 255.0629 -5.12
257.1189 C19H15N+ 2 257.1199 -3.98
258.1271 C19H16N+ 2 258.1277 -2.5
259.1347 C13H22ClNO2+ 2 259.1334 5.29
260.1384 C12[13]CH22ClNO2+ 1 260.1373 4.31
261.1415 C11[13]C2H22ClNO2+ 1 261.1406 3.48
265.0637 C20H9O+ 2 265.0648 -4
266.0726 C20H10O+ 2 266.0726 -0.07
267.0803 C17H14ClN+ 2 267.0809 -2.43
268.0832 C16[13]CH14ClN+ 1 268.0848 -6.02
269.0777 C17H14[37]ClN+ 1 269.0785 -2.92
270.0544 C15H11ClN2O+ 2 270.0554 -3.72
270.0815 C17H15ClO+ 2 270.0806 3.24
272.0517 C15H11[37]ClN2O+ 1 272.053 -4.87
278.0722 C21H10O+ 2 278.0726 -1.38
279.0804 C18H14ClN+ 2 279.0809 -1.76
280.0877 C18H15ClN+ 2 280.0888 -3.72
281.0754 C18H14[37]ClN+ 1 281.0785 -10.97
281.0955 C18H16ClN+ 2 281.0966 -3.84
282.0854 C18H15[37]ClN+ 1 282.0864 -3.41
282.1024 C18H17ClN+ 2 282.1044 -7.22
283.0624 C16H12ClN2O+ 2 283.0633 -3.01
283.0941 C18H16[37]ClN+ 1 283.0942 -0.37
284.1005 C18H17[37]ClN+ 1 284.102 -5.31
285.0593 C16H12[37]ClN2O+ 1 285.0609 -5.6
292.0881 C19H15ClN+ 2 292.0888 -2.19
293.0927 C18[13]CH15ClN+ 1 293.0927 0.09
294.104 C19H17ClN+ 2 294.1044 -1.29
295.107 C18[13]CH17ClN+ 1 295.1083 -4.49
296.1012 C19H17[37]ClN+ 1 296.102 -2.6
297.1039 C19H18ClO+ 2 297.1041 -0.7
301.1335 C20H17N2O+ 2 301.1335 -0.08
302.1406 C20H18N2O+ 2 302.1414 -2.47
303.144 C19[13]CH18N2O+ 1 303.1453 -4.27
311.1304 C22H17NO+ 2 311.1305 -0.27
322.086 C19H15ClN2O+ 2 322.0867 -2.38
323.0889 C18[13]CH15ClN2O+ 1 323.0906 -5.51
324.0835 C19H15[37]ClN2O+ 1 324.0843 -2.5
335.0946 C20H16ClN2O+ 1 335.0946 0.19
337.1099 C20H18ClN2O+ 1 337.1102 -0.79
338.1132 C19[13]CH18ClN2O+ 1 338.1141 -2.76
339.1074 C20H18[37]ClN2O+ 1 339.1078 -1.19
339.1623 C21H24ClN2+ 1 339.1623 0.2
340.1101 C20H19ClNO2+ 1 340.1099 0.76
340.1658 C20[13]CH24ClN2+ 1 340.1662 -1
341.1589 C21H24[37]ClN2+ 1 341.1599 -2.89
355.1204 C20H20ClN2O2+ 1 355.1208 -1.15
383.1517 C22H24ClN2O2+ 1 383.1521 -1.02
384.1551 C21[13]CH24ClN2O2+ 1 384.156 -2.19
385.1492 C22H24[37]ClN2O2+ 1 385.1497 -1.17
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
126.0536 6308 5
154.0846 7288 6
214.0408 26416 22
216.0375 7512 6
228.0565 47624 41
229.0639 56564 48
230.0541 13080 11
230.066 9312 8
231.061 13348 11
231.103 24696 21
232.1102 21212 18
233.1181 13324 11
243.1028 24316 20
244.1109 30788 26
245.118 28716 24
246.1264 50128 43
247.1337 27004 23
248.0932 21832 18
252.0568 26492 22
253.0642 67812 58
254.0682 16596 14
255.0616 16988 14
257.1189 15532 13
258.1271 198388 171
259.1347 749804 646
260.1384 119512 103
261.1415 8804 7
265.0637 5832 5
266.0726 205632 177
267.0803 1158164 999
268.0832 159236 137
269.0777 223656 192
270.0544 22032 19
270.0815 24472 21
272.0517 6516 5
278.0722 15280 13
279.0804 168180 145
280.0877 242164 208
281.0754 30264 26
281.0955 501260 432
282.0854 36792 31
282.1024 245280 211
283.0624 25328 21
283.0941 96192 82
284.1005 56668 48
285.0593 6764 5
292.0881 63156 54
293.0927 15964 13
294.104 376968 325
295.107 69068 59
296.1012 87472 75
297.1039 9204 7
301.1335 6172 5
302.1406 56296 48
303.144 11192 9
311.1304 16612 14
322.086 50740 43
323.0889 10508 9
324.0835 13704 11
335.0946 7044 6
337.1099 864532 745
338.1132 159204 137
339.1074 222228 191
339.1623 33676 29
340.1101 22796 19
340.1658 9728 8
341.1589 12604 10
355.1204 10928 9
383.1517 44388 38
384.1551 12220 10
385.1492 13660 11
//
