ACCESSION: MSBNK-LCSB-LU123703
RECORD_TITLE: Loratadine; LC-ESI-QFT; MS2; CE: 45; 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 9245
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9242
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 28297262.5
MS$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$SPLASH: splash10-067r-0093000000-24fc63096d8c7156a342
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.42
67.0542 C5H7+ 1 67.0542 -0.84
80.0493 C5H6N+ 1 80.0495 -1.69
82.0651 C5H8N+ 1 82.0651 -0.62
88.0393 C3H6NO2+ 2 88.0393 -0.5
102.0549 C4H8NO2+ 2 102.055 -0.6
106.0651 C7H8N+ 1 106.0651 -0.25
110.0964 C7H12N+ 1 110.0964 -0.63
116.0701 C5H10NO2+ 2 116.0706 -4.3
118.065 C8H8N+ 1 118.0651 -0.77
126.0549 C6H8NO2+ 2 126.055 -0.41
130.065 C9H8N+ 1 130.0651 -0.8
144.0807 C10H10N+ 2 144.0808 -0.46
154.0796 C12H10+ 1 154.0777 12.42
154.0861 C8H12NO2+ 2 154.0863 -0.91
193.0887 C14H11N+ 2 193.0886 0.33
217.0885 C16H11N+ 2 217.0886 -0.61
218.0965 C16H12N+ 2 218.0964 0.33
219.1043 C16H13N+ 2 219.1043 0.01
226.0418 C14H9ClN+ 2 226.0418 0.08
227.0495 C14H10ClN+ 2 227.0496 -0.57
228.0572 C17H8O+ 2 228.057 1
229.0651 C14H12ClN+ 2 229.0653 -0.97
230.0957 C17H12N+ 2 230.0964 -3.16
231.1039 C17H13N+ 2 231.1043 -1.54
232.1121 C17H14N+ 2 232.1121 0.07
233.1199 C17H15N+ 2 233.1199 0.1
240.0573 C15H11ClN+ 2 240.0575 -0.6
242.0728 C18H10O+ 2 242.0726 0.58
242.0952 C12H17ClNO2+ 2 242.0942 4.07
243.1041 C18H13N+ 2 243.1043 -0.55
244.1119 C18H14N+ 2 244.1121 -0.84
245.1198 C18H15N+ 2 245.1199 -0.25
246.1276 C18H16N+ 2 246.1277 -0.41
247.0862 C16H11N2O+ 2 247.0866 -1.39
247.1355 C18H17N+ 2 247.1356 -0.08
248.0942 C16H12N2O+ 2 248.0944 -0.93
251.0493 C19H7O+ 2 251.0491 0.63
252.0572 C16H11ClN+ 2 252.0575 -0.92
253.0652 C16H12ClN+ 2 253.0653 -0.47
254.0722 C19H10O+ 2 254.0726 -1.65
256.1125 C19H14N+ 2 256.1121 1.48
257.1198 C19H15N+ 2 257.1199 -0.23
258.1276 C19H16N+ 2 258.1277 -0.38
259.1354 C19H17N+ 2 259.1356 -0.54
260.143 C19H18N+ 2 260.1434 -1.28
264.058 C17H11ClN+ 2 264.0575 2.19
265.0655 C17H12ClN+ 2 265.0653 0.99
266.073 C17H13ClN+ 2 266.0731 -0.54
267.0807 C17H14ClN+ 2 267.0809 -0.81
268.0884 C20H12O+ 2 268.0883 0.52
270.0553 C15H11ClN2O+ 2 270.0554 -0.64
277.0657 C18H12ClN+ 2 277.0653 1.48
278.073 C18H13ClN+ 2 278.0731 -0.21
279.0808 C18H14ClN+ 2 279.0809 -0.35
280.0886 C18H15ClN+ 2 280.0888 -0.72
281.0964 C18H16ClN+ 2 281.0966 -0.76
282.1041 C21H14O+ 2 282.1039 0.72
283.0629 C19H9NO2+ 2 283.0628 0.39
286.1103 C19H14N2O+ 2 286.1101 0.89
287.1181 C19H15N2O+ 2 287.1179 0.74
292.0885 C22H12O+ 2 292.0883 0.72
293.0604 C18H12ClNO+ 2 293.0602 0.71
294.1041 C22H14O+ 2 294.1039 0.74
301.133 C20H17N2O+ 2 301.1335 -1.76
302.1412 C20H18N2O+ 2 302.1414 -0.58
310.1364 C20H21ClN+ 1 310.1357 2.27
311.1307 C22H17NO+ 2 311.1305 0.66
320.0833 C20H15ClNO+ 1 320.0837 -1
322.0865 C22H12NO2+ 2 322.0863 0.74
335.0946 C20H16ClN2O+ 1 335.0946 -0.02
337.1099 C20H18ClN2O+ 1 337.1102 -0.9
339.162 C21H24ClN2+ 1 339.1623 -0.81
348.183 C22H24N2O2+ 1 348.1832 -0.8
354.1126 C20H19ClN2O2+ 1 354.113 -0.89
355.1206 C20H20ClN2O2+ 1 355.1208 -0.49
381.1363 C22H22ClN2O2+ 1 381.1364 -0.33
383.1519 C22H24ClN2O2+ 1 383.1521 -0.4
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
58.065 25305.9 4
67.0542 14053.5 2
80.0493 15315.2 2
82.0651 86846.8 15
88.0393 53393 9
102.0549 83503.9 14
106.0651 5728.3 1
110.0964 11121 1
116.0701 6254.9 1
118.065 6592.6 1
126.0549 71667.9 12
130.065 11337.3 2
144.0807 6193.7 1
154.0796 7522.8 1
154.0861 80899.4 14
193.0887 18363.4 3
217.0885 9071 1
218.0965 6887.3 1
219.1043 8922.2 1
226.0418 27816.1 4
227.0495 13077.6 2
228.0572 312739 55
229.0651 281867.9 50
230.0957 23280.7 4
231.1039 53085.3 9
232.1121 55508.8 9
233.1199 52612.2 9
240.0573 18384 3
242.0728 13332.2 2
242.0952 6208.3 1
243.1041 83670 14
244.1119 77496.8 13
245.1198 89963 16
246.1276 193172.8 34
247.0862 27251.4 4
247.1355 93445.5 16
248.0942 161501.6 28
251.0493 9067.6 1
252.0572 71115.7 12
253.0652 325996.8 58
254.0722 29706.9 5
256.1125 19363.7 3
257.1198 96142.2 17
258.1276 757585.2 135
259.1354 3384876.8 604
260.143 13669.1 2
264.058 10470.8 1
265.0655 19226.7 3
266.073 839743.2 150
267.0807 5170889.5 923
268.0884 158074.5 28
270.0553 198425.2 35
277.0657 17884.8 3
278.073 63185.7 11
279.0808 849342.2 151
280.0886 926755.3 165
281.0964 2316036.8 413
282.1041 1124952.6 200
283.0629 208647.5 37
286.1103 9720.8 1
287.1181 6815.7 1
292.0885 427522 76
293.0604 7445.9 1
294.1041 2342867.8 418
301.133 46075.4 8
302.1412 401448.2 71
310.1364 9466 1
311.1307 127396.6 22
320.0833 48377.1 8
322.0865 434910.5 77
335.0946 60437.8 10
337.1099 5591920.5 999
339.162 357750.9 63
348.183 34619.5 6
354.1126 8440.7 1
355.1206 80756.3 14
381.1363 11091.8 1
383.1519 412726.2 73
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