ACCESSION: MSBNK-Athens_Univ-AU226805
RECORD_TITLE: Loratadine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.737 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$FOCUSED_ION: BASE_PEAK 383.1528
MS$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: splash10-066r-0090000000-63e6477491469e879a2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0642 C9H8N+ 2 130.0651 -7.27
192.0801 C14H10N+ 2 192.0808 -3.37
193.0875 C14H11N+ 2 193.0886 -5.6
194.0927 C13[13]CH11N+ 1 194.0925 1.22
214.0412 C13H9ClN+ 2 214.0418 -2.7
215.0443 C12[13]CH9ClN+ 1 215.0457 -6.48
216.0382 C13H9[37]ClN+ 1 216.0394 -5.55
216.0798 C16H10N+ 2 216.0808 -4.63
217.0879 C16H11N+ 2 217.0886 -3.1
218.0954 C16H12N+ 2 218.0964 -4.48
219.1024 C10H18ClNO2+ 2 219.1021 1.39
220.1006 C14H17Cl+ 3 220.1013 -3.52
226.0415 C17H6O+ 2 226.0413 0.94
227.0478 C17H7O+ 2 227.0491 -6.04
228.0567 C14H11ClN+ 2 228.0575 -3.12
229.0642 C14H12ClN+ 2 229.0653 -4.92
230.0542 C14H11[37]ClN+ 1 230.0551 -3.57
230.096 C17H12N+ 2 230.0964 -1.94
231.0614 C14H12[37]ClN+ 1 231.0629 -6.5
231.1039 C17H13N+ 2 231.1043 -1.54
232.1105 C11H19ClNO2+ 2 232.1099 2.8
233.1175 C11H20ClNO2+ 2 233.1177 -0.92
238.0413 C18H6O+ 2 238.0413 0.07
242.0732 C15H13ClN+ 2 242.0731 0.25
242.0957 C18H12N+ 2 242.0964 -2.88
243.1039 C18H13N+ 2 243.1043 -1.34
244.1113 C18H14N+ 2 244.1121 -3.17
245.1187 C12H20ClNO2+ 2 245.1177 4.12
246.1268 C18H16N+ 2 246.1277 -3.73
247.1334 C12H22ClNO2+ 2 247.1334 0.24
248.0938 C16H12N2O+ 2 248.0944 -2.28
248.1382 C11[13]CH22ClNO2+ 1 248.1373 3.93
251.0489 C19H7O+ 2 251.0491 -1.16
252.0572 C16H11ClN+ 2 252.0575 -1.17
253.0646 C16H12ClN+ 2 253.0653 -2.86
254.0559 C16H11[37]ClN+ 1 254.0551 3.18
255.0619 C16H12[37]ClN+ 1 255.0629 -3.97
256.0678 C16H13ClO+ 2 256.0649 11.33
256.1116 C19H14N+ 2 256.1121 -1.89
257.119 C19H15N+ 2 257.1199 -3.68
258.1277 C19H16N+ 2 258.1277 -0.27
259.1349 C19H17N+ 2 259.1356 -2.32
260.1388 C18[13]CH17N+ 1 260.1395 -2.53
261.1427 C17[13]C2H17N+ 1 261.1428 -0.24
264.057 C20H8O+ 2 264.057 0.24
265.0646 C20H9O+ 2 265.0648 -0.7
266.073 C17H13ClN+ 2 266.0731 -0.25
267.0806 C17H14ClN+ 2 267.0809 -1.42
268.0813 C16[13]CH14ClN+ 1 268.0848 -13.22
269.0779 C17H14[37]ClN+ 1 269.0785 -2.42
270.0553 C15H11ClN2O+ 2 270.0554 -0.53
270.0815 C17H15ClO+ 2 270.0806 3.31
277.0651 C18H12ClN+ 2 277.0653 -0.64
278.0725 C21H10O+ 2 278.0726 -0.25
279.0807 C18H14ClN+ 2 279.0809 -0.75
280.0883 C18H15ClN+ 2 280.0888 -1.57
281.0784 C18H14[37]ClN+ 1 281.0785 -0.49
281.0951 C18H16ClN+ 2 281.0966 -5.42
282.0867 C18H15[37]ClN+ 1 282.0864 1.21
282.1014 C18H17ClN+ 2 282.1044 -10.5
283.0632 C16H12ClN2O+ 2 283.0633 -0.3
283.0933 C18H16[37]ClN+ 1 283.0942 -2.92
284.1004 C18H17[37]ClN+ 1 284.102 -5.47
292.0887 C19H15ClN+ 2 292.0888 -0.24
293.0933 C18[13]CH15ClN+ 1 293.0927 2.07
294.1041 C19H17ClN+ 2 294.1044 -0.99
295.1071 C18[13]CH17ClN+ 1 295.1083 -4.19
296.1018 C19H17[37]ClN+ 1 296.102 -0.78
302.1408 C20H18N2O+ 2 302.1414 -1.76
322.0866 C19H15ClN2O+ 2 322.0867 -0.53
323.0894 C18[13]CH15ClN2O+ 1 323.0906 -3.86
324.0843 C19H15[37]ClN2O+ 1 324.0843 -0.16
335.095 C20H16ClN2O+ 1 335.0946 1.34
337.1099 C20H18ClN2O+ 1 337.1102 -0.81
338.1133 C19[13]CH18ClN2O+ 1 338.1141 -2.43
339.1074 C20H18[37]ClN2O+ 1 339.1078 -1.18
339.1627 C21H24ClN2+ 1 339.1623 1.24
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
130.0642 5656 5
192.0801 7416 7
193.0875 19932 21
194.0927 4756 5
214.0412 70444 74
215.0443 10752 11
216.0382 19772 20
216.0798 6712 7
217.0879 14836 15
218.0954 19272 20
219.1024 10772 11
220.1006 6880 7
226.0415 7248 7
227.0478 7388 7
228.0567 55404 58
229.0642 50588 53
230.0542 14640 15
230.096 24740 26
231.0614 13932 14
231.1039 115556 121
232.1105 59680 62
233.1175 22008 23
238.0413 8164 8
242.0732 5000 5
242.0957 9524 10
243.1039 86044 90
244.1113 107980 113
245.1187 80604 84
246.1268 94368 99
247.1334 40152 42
248.0938 11544 12
248.1382 6252 6
251.0489 13040 13
252.0572 126696 133
253.0646 119816 126
254.0559 31828 33
255.0619 27704 29
256.0678 5148 5
256.1116 16212 17
257.119 23356 24
258.1277 428084 451
259.1349 560428 590
260.1388 87324 92
261.1427 6120 6
264.057 13196 13
265.0646 16268 17
266.073 489088 515
267.0806 947660 999
268.0813 119304 125
269.0779 187316 197
270.0553 10088 10
270.0815 19296 20
277.0651 13948 14
278.0725 63516 66
279.0807 230700 243
280.0883 433320 456
281.0784 39012 41
281.0951 270348 284
282.0867 80996 85
282.1014 113612 119
283.0632 12568 13
283.0933 61288 64
284.1004 33100 34
292.0887 69312 73
293.0933 21080 22
294.1041 97320 102
295.1071 23772 25
296.1018 28496 30
302.1408 14560 15
322.0866 20988 22
323.0894 5192 5
324.0843 6036 6
335.095 4824 5
337.1099 45488 47
338.1133 10332 10
339.1074 14704 15
339.1627 6060 6
//
