ACCESSION: MSBNK-LCSB-LU123706
RECORD_TITLE: Loratadine; LC-ESI-QFT; MS2; CE: 90; 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 9214
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9211
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 25857769
MS$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$SPLASH: splash10-0frx-0090000000-e8c7dc3b36070de1310f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.26
55.0543 C4H7+ 1 55.0542 1.29
56.0495 C3H6N+ 1 56.0495 0.88
58.0652 C3H8N+ 1 58.0651 0.55
65.0386 C5H5+ 1 65.0386 0.84
67.0417 C4H5N+ 1 67.0417 0.46
67.0543 C5H7+ 1 67.0542 1.1
68.0495 C4H6N+ 1 68.0495 0.99
80.0495 C5H6N+ 1 80.0495 -0.07
82.0652 C5H8N+ 1 82.0651 0.4
88.0393 C3H6NO2+ 2 88.0393 0.37
91.0543 C7H7+ 1 91.0542 1.17
93.0574 C6H7N+ 1 93.0573 0.57
94.0652 C6H8N+ 1 94.0651 1.23
96.0443 C5H6NO+ 2 96.0444 -0.86
103.0544 C8H7+ 1 103.0542 1.82
106.0653 C7H8N+ 1 106.0651 1.77
115.0542 C9H7+ 1 115.0542 0.01
117.0573 C8H7N+ 1 117.0573 -0.03
118.0652 C8H8N+ 1 118.0651 0.46
125.0155 C7H6Cl+ 1 125.0153 1.63
126.055 C6H8NO2+ 2 126.055 0.68
128.0622 C10H8+ 1 128.0621 0.78
130.0652 C9H8N+ 1 130.0651 0.72
131.0729 C9H9N+ 1 131.073 -0.54
132.0808 C9H10N+ 1 132.0808 -0.17
134.0602 C8H8NO+ 2 134.06 1.08
141.0699 C11H9+ 1 141.0699 -0.01
142.0654 C10H8N+ 1 142.0651 2.18
142.0775 C11H10+ 2 142.0777 -1.6
143.073 C10H9N+ 1 143.073 0.05
144.0808 C10H10N+ 1 144.0808 0.18
154.0652 C11H8N+ 2 154.0651 0.45
154.0777 C12H10+ 2 154.0777 -0.16
156.0807 C11H10N+ 2 156.0808 -0.59
165.0699 C13H9+ 2 165.0699 0.41
166.0779 C13H10+ 2 166.0777 1.44
167.0732 C12H9N+ 2 167.073 1.65
168.0807 C12H10N+ 2 168.0808 -0.16
170.0964 C12H12N+ 2 170.0964 -0.31
175.0308 C11H8Cl+ 2 175.0309 -0.56
178.0777 C14H10+ 2 178.0777 -0.2
179.073 C13H9N+ 2 179.073 0.17
179.0855 C14H11+ 2 179.0855 -0.27
191.073 C14H9N+ 2 191.073 0.37
191.0851 C15H11+ 2 191.0855 -2.12
192.0809 C14H10N+ 2 192.0808 0.47
193.0887 C14H11N+ 2 193.0886 0.72
194.0969 C14H12N+ 2 194.0964 2.47
199.0311 C13H8Cl+ 2 199.0309 0.92
202.0776 C16H10+ 2 202.0777 -0.48
204.0809 C15H10N+ 2 204.0808 0.64
205.0883 C15H11N+ 2 205.0886 -1.35
206.0964 C15H12N+ 2 206.0964 -0.2
213.0342 C13H8ClN+ 2 213.034 0.87
214.0419 C13H9ClN+ 2 214.0418 0.4
215.0857 C17H11+ 2 215.0855 0.59
216.0809 C16H10N+ 2 216.0808 0.56
217.0887 C16H11N+ 2 217.0886 0.37
218.0965 C16H12N+ 2 218.0964 0.26
219.0918 C15H11N2+ 3 219.0917 0.51
219.1044 C16H13N+ 2 219.1043 0.49
220.0997 C15H12N2+ 3 220.0995 0.95
220.1108 C10H19ClNO2+ 2 220.1099 4.24
226.0421 C14H9ClN+ 2 226.0418 1.09
227.0494 C14H10ClN+ 2 227.0496 -0.84
228.0577 C14H11ClN+ 2 228.0575 0.94
228.0806 C17H10N+ 2 228.0808 -0.77
229.0657 C14H12ClN+ 2 229.0653 1.69
229.0888 C17H11N+ 2 229.0886 0.86
229.101 C18H13+ 2 229.1012 -0.88
230.0966 C17H12N+ 2 230.0964 0.55
231.1044 C17H13N+ 2 231.1043 0.51
232.1121 C17H14N+ 2 232.1121 0.07
233.12 C17H15N+ 2 233.1199 0.49
238.0418 C15H9ClN+ 2 238.0418 0.18
239.0497 C15H10ClN+ 2 239.0496 0.39
240.0803 C18H10N+ 2 240.0808 -1.84
241.053 C14H10ClN2+ 2 241.0527 1.21
241.0887 C18H11N+ 2 241.0886 0.28
242.0966 C18H12N+ 2 242.0964 0.56
243.1044 C18H13N+ 2 243.1043 0.52
244.1121 C18H14N+ 2 244.1121 0.29
245.1199 C18H15N+ 2 245.1199 0.12
246.1277 C18H16N+ 2 246.1277 -0.16
247.1355 C18H17N+ 2 247.1356 -0.14
249.0464 C17H10Cl+ 2 249.0466 -0.76
251.0497 C16H10ClN+ 2 251.0496 0.45
252.0575 C16H11ClN+ 2 252.0575 0.23
253.0653 C16H12ClN+ 2 253.0653 0.13
254.0735 C16H13ClN+ 2 254.0731 1.72
254.0964 C19H12N+ 2 254.0964 0.07
255.1044 C19H13N+ 2 255.1043 0.63
256.1121 C19H14N+ 2 256.1121 0.29
257.12 C19H15N+ 2 257.1199 0.37
258.1278 C19H16N+ 2 258.1277 0.33
259.1357 C19H17N+ 2 259.1356 0.52
260.1447 C19H18N+ 2 260.1434 4.94
264.0575 C17H11ClN+ 2 264.0575 0.11
265.0654 C17H12ClN+ 2 265.0653 0.3
266.0731 C17H13ClN+ 2 266.0731 0.14
267.081 C17H14ClN+ 2 267.0809 0.11
268.088 C20H12O+ 2 268.0883 -0.96
276.0577 C18H11ClN+ 2 276.0575 0.75
277.0654 C18H12ClN+ 2 277.0653 0.27
278.0732 C18H13ClN+ 2 278.0731 0.34
279.0811 C18H14ClN+ 2 279.0809 0.52
280.0888 C18H15ClN+ 2 280.0888 0.04
281.0965 C18H16ClN+ 2 281.0966 -0.43
282.1039 C21H14O+ 2 282.1039 -0.04
291.0809 C19H14ClN+ 2 291.0809 0.03
292.0886 C19H15ClN+ 2 292.0888 -0.53
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0386 16037.3 5
55.0543 21082.6 7
56.0495 7366.5 2
58.0652 24546.2 9
65.0386 39939.3 14
67.0417 65322.7 23
67.0543 10770.5 3
68.0495 6411 2
80.0495 110639.9 40
82.0652 176168.3 64
88.0393 6109.3 2
91.0543 21096.3 7
93.0574 62516.5 22
94.0652 12674.3 4
96.0443 13520.9 4
103.0544 12315.8 4
106.0653 22403.5 8
115.0542 27334.3 10
117.0573 51612.5 18
118.0652 46385 17
125.0155 17221.1 6
126.055 6336.2 2
128.0622 16742.6 6
130.0652 81897.5 30
131.0729 18182.4 6
132.0808 18426.1 6
134.0602 11954 4
141.0699 14482.5 5
142.0654 10385.7 3
142.0775 8999.4 3
143.073 24935.1 9
144.0808 28874.8 10
154.0652 23761.9 8
154.0777 4986 1
156.0807 32946.4 12
165.0699 89904.8 32
166.0779 18637.8 6
167.0732 23483.7 8
168.0807 20117.4 7
170.0964 9314.7 3
175.0308 9992 3
178.0777 17807.4 6
179.073 154526.5 56
179.0855 16159.3 5
191.073 86442.4 31
191.0851 23143.2 8
192.0809 176128.3 64
193.0887 294960.4 108
194.0969 29340.2 10
199.0311 30969.1 11
202.0776 53175.4 19
204.0809 146811.6 53
205.0883 29821.2 10
206.0964 24052.2 8
213.0342 36106.8 13
214.0419 690230.7 253
215.0857 31268.3 11
216.0809 473204.1 173
217.0887 1020773.4 374
218.0965 391805.2 143
219.0918 35187.7 12
219.1044 73620.7 27
220.0997 29829 10
220.1108 6374.9 2
226.0421 76254 27
227.0494 59613.2 21
228.0577 302871.4 111
228.0806 186814.3 68
229.0657 19777.4 7
229.0888 293495.5 107
229.101 15157.8 5
230.0966 1278913.1 469
231.1044 1546787.4 567
232.1121 471462.5 173
233.12 21144.6 7
238.0418 210916.4 77
239.0497 11036.4 4
240.0803 12002.8 4
241.053 27170.2 9
241.0887 204265.6 74
242.0966 728361.7 267
243.1044 2511786.8 921
244.1121 1336996.6 490
245.1199 1067410 391
246.1277 223482.2 82
247.1355 12501.4 4
249.0464 24247.7 8
251.0497 998001.1 366
252.0575 1726677.1 633
253.0653 150899.1 55
254.0735 24550.9 9
254.0964 37392.4 13
255.1044 18426.8 6
256.1121 495094.6 181
257.12 181357.2 66
258.1278 1713511.1 628
259.1357 150095.7 55
260.1447 6893.1 2
264.0575 354289.1 130
265.0654 469606 172
266.0731 2721773.8 999
267.081 371746.1 136
268.088 7550.4 2
276.0577 81158.1 29
277.0654 210199.1 77
278.0732 557761.8 204
279.0811 184689.4 67
280.0888 977040.4 358
281.0965 15290.2 5
282.1039 21769.2 7
291.0809 9410.7 3
292.0886 150783 55
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