ACCESSION: MSBNK-LCSB-LU123705
RECORD_TITLE: Loratadine; LC-ESI-QFT; MS2; CE: 75; 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 9220
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9219
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 27684672.5
MS$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$SPLASH: splash10-067i-0090000000-14813e435af92761be36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.12
55.0543 C4H7+ 1 55.0542 1.84
56.0497 C3H6N+ 1 56.0495 3.26
58.0651 C3H8N+ 1 58.0651 -0.24
65.0386 C5H5+ 1 65.0386 -0.1
67.0416 C4H5N+ 1 67.0417 -0.8
67.0542 C5H7+ 1 67.0542 -0.15
68.0495 C4H6N+ 1 68.0495 0.43
80.0494 C5H6N+ 1 80.0495 -0.64
82.0651 C5H8N+ 1 82.0651 -0.06
88.0393 C3H6NO2+ 2 88.0393 0.11
91.0543 C7H7+ 1 91.0542 0.34
93.0573 C6H7N+ 1 93.0573 0.08
94.0652 C6H8N+ 1 94.0651 1.15
96.0443 C5H6NO+ 2 96.0444 -0.78
102.0549 C4H8NO2+ 2 102.055 -0.9
103.0542 C8H7+ 1 103.0542 -0.69
106.0653 C7H8N+ 1 106.0651 1.19
110.0968 C7H12N+ 1 110.0964 3.18
115.054 C9H7+ 1 115.0542 -2.11
117.0573 C8H7N+ 1 117.0573 -0.42
118.0652 C8H8N+ 1 118.0651 0.33
125.0151 C7H6Cl+ 2 125.0153 -1.24
126.0548 C6H8NO2+ 2 126.055 -0.84
128.0621 C10H8+ 1 128.0621 0.54
130.0651 C9H8N+ 1 130.0651 0.02
131.0731 C9H9N+ 1 131.073 1.09
132.081 C9H10N+ 1 132.0808 1.45
134.0602 C8H8NO+ 2 134.06 0.85
141.07 C11H9+ 1 141.0699 0.64
142.0652 C10H8N+ 1 142.0651 0.46
142.0777 C11H10+ 1 142.0777 0.12
143.0728 C10H9N+ 2 143.073 -0.91
144.0809 C10H10N+ 1 144.0808 0.92
154.065 C11H8N+ 2 154.0651 -1.03
156.0809 C11H10N+ 2 156.0808 0.68
165.0697 C13H9+ 2 165.0699 -0.79
166.0776 C13H10+ 2 166.0777 -0.49
167.073 C12H9N+ 2 167.073 0.46
168.0807 C12H10N+ 2 168.0808 -0.25
170.0964 C12H12N+ 2 170.0964 -0.04
175.0306 C11H8Cl+ 2 175.0309 -1.52
178.0783 C14H10+ 1 178.0777 3.31
179.073 C13H9N+ 2 179.073 0.34
179.0855 C14H11+ 2 179.0855 -0.02
191.0728 C14H9N+ 2 191.073 -0.91
191.0854 C15H11+ 2 191.0855 -0.84
192.0808 C14H10N+ 2 192.0808 0.07
193.0886 C14H11N+ 2 193.0886 0.09
194.0969 C14H12N+ 2 194.0964 2.24
199.031 C13H8Cl+ 2 199.0309 0.46
202.0768 C16H10+ 2 202.0777 -4.26
204.0807 C15H10N+ 2 204.0808 -0.34
205.089 C15H11N+ 2 205.0886 2.15
206.0966 C15H12N+ 2 206.0964 0.76
213.034 C13H8ClN+ 2 213.034 0.08
214.0417 C13H9ClN+ 2 214.0418 -0.32
215.0859 C17H11+ 2 215.0855 1.58
216.0808 C16H10N+ 2 216.0808 0.21
217.0885 C16H11N+ 2 217.0886 -0.33
218.0964 C16H12N+ 2 218.0964 -0.09
219.0917 C15H11N2+ 3 219.0917 0.09
219.1042 C16H13N+ 2 219.1043 -0.13
220.0996 C15H12N2+ 3 220.0995 0.46
226.0419 C14H9ClN+ 2 226.0418 0.28
227.0496 C14H10ClN+ 2 227.0496 -0.03
228.0574 C14H11ClN+ 2 228.0575 -0.34
228.0803 C17H10N+ 2 228.0808 -1.97
229.0653 C14H12ClN+ 2 229.0653 -0.04
229.0885 C17H11N+ 2 229.0886 -0.34
229.101 C18H13+ 2 229.1012 -0.82
230.0963 C17H12N+ 2 230.0964 -0.38
231.1042 C17H13N+ 2 231.1043 -0.15
232.112 C17H14N+ 2 232.1121 -0.39
233.1198 C17H15N+ 2 233.1199 -0.36
238.0419 C15H9ClN+ 2 238.0418 0.37
240.0574 C15H11ClN+ 2 240.0575 -0.03
240.0814 C18H10N+ 2 240.0808 2.8
241.0531 C14H10ClN2+ 2 241.0527 1.53
241.088 C18H11N+ 2 241.0886 -2.44
242.0963 C18H12N+ 2 242.0964 -0.32
243.1043 C18H13N+ 2 243.1043 0.08
244.112 C18H14N+ 2 244.1121 -0.15
245.1198 C18H15N+ 2 245.1199 -0.37
246.1277 C18H16N+ 2 246.1277 -0.29
247.1357 C18H17N+ 2 247.1356 0.6
248.0947 C16H12N2O+ 2 248.0944 0.97
249.0458 C17H10Cl+ 3 249.0466 -3.15
251.0495 C16H10ClN+ 2 251.0496 -0.4
252.0574 C16H11ClN+ 2 252.0575 -0.31
253.0652 C16H12ClN+ 2 253.0653 -0.23
254.0725 C19H10O+ 2 254.0726 -0.51
254.0963 C19H12N+ 2 254.0964 -0.35
255.1057 C19H13N+ 2 255.1043 5.71
256.112 C19H14N+ 2 256.1121 -0.31
257.1199 C19H15N+ 2 257.1199 0.13
258.1277 C19H16N+ 2 258.1277 -0.15
259.1355 C19H17N+ 2 259.1356 -0.3
260.1433 C19H18N+ 2 260.1434 -0.34
264.0575 C17H11ClN+ 2 264.0575 0.11
265.0653 C17H12ClN+ 2 265.0653 0.07
266.073 C17H13ClN+ 2 266.0731 -0.31
267.0808 C17H14ClN+ 2 267.0809 -0.58
268.0883 C20H12O+ 2 268.0883 0.06
270.0556 C15H11ClN2O+ 2 270.0554 0.71
277.065 C18H12ClN+ 2 277.0653 -0.83
278.073 C18H13ClN+ 2 278.0731 -0.21
279.0809 C18H14ClN+ 2 279.0809 -0.03
280.0886 C18H15ClN+ 2 280.0888 -0.5
281.0964 C18H16ClN+ 2 281.0966 -0.54
282.1042 C18H17ClN+ 2 282.1044 -0.58
283.063 C19H9NO2+ 2 283.0628 0.72
287.1178 C19H15N2O+ 2 287.1179 -0.21
290.0727 C22H10O+ 2 290.0726 0.38
291.0814 C19H14ClN+ 2 291.0809 1.5
292.0886 C19H15ClN+ 2 292.0888 -0.43
293.0601 C18H12ClNO+ 2 293.0602 -0.44
293.0967 C19H16ClN+ 2 293.0966 0.37
294.1042 C19H17ClN+ 2 294.1044 -0.61
296.1207 C19H19ClN+ 2 296.1201 2.31
302.1405 C20H18N2O+ 2 302.1414 -3
322.0866 C19H15ClN2O+ 2 322.0867 -0.59
337.1099 C20H18ClN2O+ 1 337.1102 -1.08
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
53.0386 5180.7 1
55.0543 13127.4 3
56.0497 5705.3 1
58.0651 37468.8 9
65.0386 21163.7 5
67.0416 28544.6 7
67.0542 23356.1 6
68.0495 9988.2 2
80.0494 94349.4 24
82.0651 226789.5 59
88.0393 21089.4 5
91.0543 9987.9 2
93.0573 56656.7 14
94.0652 8277.6 2
96.0443 6573.1 1
102.0549 8717.7 2
103.0542 5823.6 1
106.0653 19966.6 5
110.0968 5329.2 1
115.054 7062.8 1
117.0573 28690.1 7
118.0652 32124.6 8
125.0151 7480.4 1
126.0548 20296.9 5
128.0621 7506.7 1
130.0651 66250.8 17
131.0731 26952.5 7
132.081 14961.2 3
134.0602 6813.7 1
141.07 7116.1 1
142.0652 7826.4 2
142.0777 8008.3 2
143.0728 12919.9 3
144.0809 26283 6
154.065 12845.2 3
156.0809 13404.4 3
165.0697 38226.3 10
166.0776 12045.3 3
167.073 7210.6 1
168.0807 11840.1 3
170.0964 6845.1 1
175.0306 9223.6 2
178.0783 9047.5 2
179.073 27372.1 7
179.0855 14170.4 3
191.0728 31898.1 8
191.0854 11219.7 2
192.0808 89323.3 23
193.0886 225733.6 59
194.0969 24945.1 6
199.031 11660.3 3
202.0768 10297.3 2
204.0807 64265.1 16
205.089 19469.4 5
206.0966 10141 2
213.034 19635.7 5
214.0417 801435.1 210
215.0859 20376.9 5
216.0808 108504.2 28
217.0885 319882.2 83
218.0964 288255.8 75
219.0917 31622.6 8
219.1042 70729.3 18
220.0996 69645.6 18
226.0419 66958 17
227.0496 58909.7 15
228.0574 347289.3 91
228.0803 32804.8 8
229.0653 90496.8 23
229.0885 74939.8 19
229.101 12874.5 3
230.0963 425202.7 111
231.1042 1120677.1 293
232.112 536004 140
233.1198 66943.4 17
238.0419 131272.7 34
240.0574 30606.8 8
240.0814 6709.7 1
241.0531 34222.2 8
241.088 48847.8 12
242.0963 208211.2 54
243.1043 1283078.2 336
244.112 1039304.2 272
245.1198 903241.6 236
246.1277 455860.7 119
247.1357 68551.9 17
248.0947 17029.1 4
249.0458 10808.6 2
251.0495 353893.9 92
252.0574 2014800.4 528
253.0652 449036.8 117
254.0725 40581.3 10
254.0963 10429.6 2
255.1057 7255.8 1
256.112 229125.9 60
257.1199 179228.1 47
258.1277 2610347.5 684
259.1355 898262.4 235
260.1433 23415.3 6
264.0575 204137.6 53
265.0653 247774.1 64
266.073 3809000 999
267.0808 1889714.6 495
268.0883 20075.5 5
270.0556 9103.7 2
277.065 162944.2 42
278.073 806350.6 211
279.0809 685996.4 179
280.0886 2034258.2 533
281.0964 216224.6 56
282.1042 158206.7 41
283.063 16059.3 4
287.1178 6773.8 1
290.0727 42840.6 11
291.0814 13050.7 3
292.0886 345738.7 90
293.0601 7393.3 1
293.0967 15393.3 4
294.1042 93198.3 24
296.1207 8327.8 2
302.1405 8949 2
322.0866 22477.6 5
337.1099 6944.6 1
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