ACCESSION: MSBNK-LCSB-LU123704
RECORD_TITLE: Loratadine; LC-ESI-QFT; MS2; CE: 60; 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 9231
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9229
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 28488046.40625
MS$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$SPLASH: splash10-0api-0090000000-8bfe265bf28513179516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.45
58.0651 C3H8N+ 1 58.0651 -0.9
65.0384 C5H5+ 1 65.0386 -3.38
67.0415 C4H5N+ 1 67.0417 -2.84
67.0541 C5H7+ 1 67.0542 -1.75
80.0494 C5H6N+ 1 80.0495 -1.31
82.0651 C5H8N+ 1 82.0651 -0.62
88.0392 C3H6NO2+ 2 88.0393 -0.76
93.0572 C6H7N+ 1 93.0573 -1.23
94.0649 C6H8N+ 1 94.0651 -2.5
102.0549 C4H8NO2+ 2 102.055 -0.07
106.065 C7H8N+ 1 106.0651 -1.4
110.0964 C7H12N+ 1 110.0964 -0.21
117.0572 C8H7N+ 1 117.0573 -0.94
118.065 C8H8N+ 1 118.0651 -0.9
126.0549 C6H8NO2+ 2 126.055 -0.23
130.0653 C9H8N+ 1 130.0651 1.19
131.0728 C9H9N+ 1 131.073 -1.24
132.0805 C9H10N+ 2 132.0808 -2.25
143.0729 C10H9N+ 2 143.073 -0.37
144.0805 C10H10N+ 2 144.0808 -1.62
154.0651 C11H8N+ 2 154.0651 -0.34
154.086 C8H12NO2+ 2 154.0863 -1.5
156.0813 C11H10N+ 1 156.0808 3.42
163.0307 C10H8Cl+ 2 163.0309 -1.07
165.0695 C13H9+ 2 165.0699 -1.99
175.0312 C11H8Cl+ 2 175.0309 1.44
191.0731 C14H9N+ 2 191.073 1.01
192.0806 C14H10N+ 2 192.0808 -1.12
193.0887 C14H11N+ 2 193.0886 0.33
194.0964 C14H12N+ 2 194.0964 -0.12
199.0305 C13H8Cl+ 2 199.0309 -1.99
204.0816 C15H10N+ 2 204.0808 4
205.0882 C15H11N+ 2 205.0886 -1.72
214.0417 C13H9ClN+ 2 214.0418 -0.67
215.0859 C17H11+ 2 215.0855 1.73
216.0809 C16H10N+ 2 216.0808 0.49
217.0885 C16H11N+ 2 217.0886 -0.26
218.0963 C16H12N+ 2 218.0964 -0.58
219.0924 C15H11N2+ 3 219.0917 3.29
219.1039 C16H13N+ 2 219.1043 -1.53
220.099 C15H12N2+ 3 220.0995 -2.38
220.1103 C10H19ClNO2+ 2 220.1099 2.09
226.0416 C14H9ClN+ 2 226.0418 -1.07
227.05 C14H10ClN+ 2 227.0496 1.65
228.0573 C14H11ClN+ 2 228.0575 -0.6
229.0651 C14H12ClN+ 2 229.0653 -0.64
230.0961 C17H12N+ 2 230.0964 -1.57
231.1041 C17H13N+ 2 231.1043 -0.55
232.112 C17H14N+ 2 232.1121 -0.39
233.1198 C17H15N+ 2 233.1199 -0.42
238.0422 C15H9ClN+ 2 238.0418 1.59
239.0496 C15H10ClN+ 2 239.0496 -0.25
240.0576 C15H11ClN+ 2 240.0575 0.54
241.0526 C14H10ClN2+ 2 241.0527 -0.56
241.0879 C18H11N+ 2 241.0886 -3.07
242.0726 C18H10O+ 2 242.0726 -0.05
242.0947 C12H17ClNO2+ 2 242.0942 1.93
243.1041 C18H13N+ 2 243.1043 -0.61
244.1119 C18H14N+ 2 244.1121 -0.77
245.1198 C18H15N+ 2 245.1199 -0.37
246.1276 C18H16N+ 2 246.1277 -0.66
247.0865 C16H11N2O+ 2 247.0866 -0.4
247.1355 C18H17N+ 2 247.1356 -0.26
248.0942 C16H12N2O+ 2 248.0944 -0.87
251.049 C19H7O+ 2 251.0491 -0.71
252.0573 C16H11ClN+ 2 252.0575 -0.74
253.0651 C16H12ClN+ 2 253.0653 -0.65
254.0731 C16H13ClN+ 2 254.0731 0.15
254.0969 C19H12N+ 2 254.0964 1.75
256.1117 C19H14N+ 2 256.1121 -1.38
257.1198 C19H15N+ 2 257.1199 -0.58
258.1276 C19H16N+ 2 258.1277 -0.38
259.1354 C19H17N+ 2 259.1356 -0.54
260.1431 C19H18N+ 2 260.1434 -1.04
264.0572 C17H11ClN+ 2 264.0575 -0.82
265.0653 C17H12ClN+ 2 265.0653 0.07
266.073 C17H13ClN+ 2 266.0731 -0.54
268.0881 C20H12O+ 2 268.0883 -0.51
270.0554 C15H11ClN2O+ 2 270.0554 -0.31
276.0574 C18H11ClN+ 2 276.0575 -0.13
278.073 C18H13ClN+ 2 278.0731 -0.43
279.0808 C18H14ClN+ 2 279.0809 -0.46
280.0886 C18H15ClN+ 2 280.0888 -0.72
281.0964 C18H16ClN+ 2 281.0966 -0.76
282.1041 C21H14O+ 2 282.1039 0.61
283.0626 C19H9NO2+ 2 283.0628 -0.79
286.1103 C19H14N2O+ 2 286.1101 0.89
287.1176 C19H15N2O+ 2 287.1179 -0.85
290.0727 C22H10O+ 2 290.0726 0.28
292.0885 C19H15ClN+ 2 292.0888 -0.74
293.0965 C19H16ClN+ 2 293.0966 -0.36
294.1042 C19H17ClN+ 2 294.1044 -0.81
296.121 C19H19ClN+ 2 296.1201 3.34
301.1328 C20H17N2O+ 2 301.1335 -2.47
302.1412 C20H18N2O+ 2 302.1414 -0.48
310.1361 C20H21ClN+ 1 310.1357 1.18
320.0833 C20H15ClNO+ 1 320.0837 -1
322.0864 C22H12NO2+ 2 322.0863 0.36
335.0939 C20H16ClN2O+ 1 335.0946 -2.02
337.11 C20H18ClN2O+ 1 337.1102 -0.72
339.1622 C21H24ClN2+ 1 339.1623 -0.27
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
55.0542 9041.4 3
58.0651 41627.6 15
65.0384 4284.4 1
67.0415 11569.5 4
67.0541 18863.8 7
80.0494 40781.6 15
82.0651 192487.4 73
88.0392 41094.5 15
93.0572 32553.6 12
94.0649 7793.6 2
102.0549 37494 14
106.065 11436.6 4
110.0964 7234.6 2
117.0572 12994.4 4
118.065 22132.6 8
126.0549 65738.1 25
130.0653 29364.8 11
131.0728 22496.9 8
132.0805 17157.1 6
143.0729 5420 2
144.0805 13660.5 5
154.0651 7690.9 2
154.086 18700.3 7
156.0813 5683.9 2
163.0307 7355.8 2
165.0695 8535.9 3
175.0312 5897.6 2
191.0731 6349.7 2
192.0806 40217.8 15
193.0887 112911.3 43
194.0964 6594.3 2
199.0305 7246.3 2
204.0816 11136.1 4
205.0882 9909.4 3
214.0417 469705 180
215.0859 5367 2
216.0809 13801 5
217.0885 40948.1 15
218.0963 78073.5 29
219.0924 7333 2
219.1039 43183 16
220.099 38403.8 14
220.1103 7277.3 2
226.0416 52479.9 20
227.05 36141.4 13
228.0573 369368.2 141
229.0651 275210.8 105
230.0961 115810.9 44
231.1041 424525.4 162
232.112 279389 107
233.1198 99667.7 38
238.0422 37855.2 14
239.0496 8175.5 3
240.0576 38735.2 14
241.0526 18224.6 6
241.0879 12023.9 4
242.0726 29307.4 11
242.0947 27240.6 10
243.1041 346597.5 132
244.1119 470562.1 180
245.1198 261252.3 100
246.1276 468131.2 179
247.0865 8764 3
247.1355 152111.9 58
248.0942 89172.8 34
251.049 58666.6 22
252.0573 774931.1 296
253.0651 630118.9 241
254.0731 45385 17
254.0969 7301.3 2
256.1117 84431 32
257.1198 143107.9 54
258.1276 1874615.1 718
259.1354 2606703.5 999
260.1431 38776.5 14
264.0572 78495.5 30
265.0653 94081.6 36
266.073 2488774.5 953
268.0881 60933.6 23
270.0554 100444.4 38
276.0574 8457.4 3
278.073 386279.2 148
279.0808 1329766.2 509
280.0886 2158847 827
281.0964 1328373.9 509
282.1041 574029.3 219
283.0626 99190.1 38
286.1103 8913.3 3
287.1176 19842.7 7
290.0727 15473.9 5
292.0885 555892.9 213
293.0965 52634.4 20
294.1042 656605.4 251
296.121 12475.1 4
301.1328 15123 5
302.1412 100459.6 38
310.1361 15220.1 5
320.0833 8062.1 3
322.0864 158001.4 60
335.0939 37996.7 14
337.11 259222 99
339.1622 63323.9 24
//
