ACCESSION: MSBNK-LCSB-LU023654
RECORD_TITLE: Raloxifene; 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 236
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3612
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3610
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Raloxifene
CH$NAME: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H27NO4S
CH$EXACT_MASS: 473.1661
CH$SMILES: OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1
CH$IUPAC: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
CH$LINK: CAS
82640-04-8
CH$LINK: CHEBI
8772
CH$LINK: KEGG
C07228
CH$LINK: PUBCHEM
CID:5035
CH$LINK: INCHIKEY
GZUITABIAKMVPG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4859
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.256 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 472.1585
MS$FOCUSED_ION: PRECURSOR_M/Z 472.1588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9476415.706055
MS$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$SPLASH: splash10-01p6-0092000000-af54146de0ef4a599822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.82
91.019 C6H3O- 1 91.0189 0.48
93.0346 C6H5O- 1 93.0346 0.17
123.9987 C6H4OS- 1 123.9988 -0.95
147.9991 C8H4OS- 1 147.9988 1.49
180.0578 C13H8O- 1 180.0581 -1.34
181.0658 C13H9O- 1 181.0659 -0.22
183.0274 C12H7S- 1 183.0274 0.18
184.0299 C15H4- 1 184.0318 -10.42
195.0447 C13H7O2- 1 195.0452 -2.14
199.0221 C12H7OS- 1 199.0223 -1.25
201.0379 C12H9OS- 1 201.038 -0.37
208.0531 C14H8O2- 1 208.053 0.65
210.0137 C13H6OS- 2 210.0145 -3.81
211.0224 C13H7OS- 1 211.0223 0.2
212.0302 C13H8OS- 1 212.0301 0.14
213.0376 C13H9OS- 2 213.038 -1.57
215.0173 C12H7O2S- 1 215.0172 0.49
223.0229 C14H7OS- 1 223.0223 2.77
225.0371 C14H9OS- 2 225.038 -4.02
227.0173 C13H7O2S- 1 227.0172 0.24
229.0327 C13H9O2S- 2 229.0329 -0.94
238.0097 C14H6O2S- 1 238.0094 1.34
239.0173 C14H7O2S- 2 239.0172 0.13
240.025 C14H8O2S- 2 240.025 -0.12
241.0329 C14H9O2S- 2 241.0329 0.01
243.0127 C13H7O3S- 3 243.0121 2.2
253.0329 C15H9O2S- 2 253.0329 0.22
254.0407 C15H10O2S- 2 254.0407 -0.07
266.0043 C15H6O3S- 4 266.0043 -0.1
266.0404 C16H10O2S- 2 266.0407 -1.05
267.0122 C15H7O3S- 4 267.0121 0.08
271.0759 C19H11O2- 2 271.0765 -2
275.0531 C18H11OS- 2 275.0536 -1.69
278.0396 C17H10O2S- 2 278.0407 -4.09
284.0151 C15H8O4S- 4 284.0149 0.73
287.0539 C19H11OS- 2 287.0536 1.13
289.033 C18H9O2S- 2 289.0329 0.54
290.04 C18H10O2S- 2 290.0407 -2.56
298.063 C20H10O3- 3 298.0635 -1.94
299.0709 C20H11O3- 3 299.0714 -1.47
302.0405 C19H10O2S- 2 302.0407 -0.75
303.0486 C19H11O2S- 2 303.0485 0.11
304.0554 C19H12O2S- 2 304.0563 -3.04
305.0277 C18H9O3S- 4 305.0278 -0.34
313.0325 C20H9O2S- 2 313.0329 -1.09
314.0402 C20H10O2S- 2 314.0407 -1.61
315.0484 C20H11O2S- 2 315.0485 -0.29
316.056 C20H12O2S- 2 316.0563 -1.1
319.0427 C25H5N- 4 319.0427 -0.26
327.0649 C21H11O4- 3 327.0663 -4.1
330.0353 C20H10O3S- 4 330.0356 -1.01
331.0435 C20H11O3S- 4 331.0434 0.24
332.0512 C20H12O3S- 4 332.0513 -0.16
333.0586 C26H7N- 4 333.0584 0.5
341.0267 C27H3N- 4 341.0271 -1.15
343.0432 C21H11O3S- 4 343.0434 -0.56
359.0385 C21H11O4S- 4 359.0384 0.3
360.0463 C21H12O4S- 4 360.0462 0.26
361.0541 C21H13O4S- 4 361.054 0.14
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
56.9804 4788 4
91.019 3981.4 3
93.0346 138226.3 125
123.9987 3406.3 3
147.9991 8108.3 7
180.0578 8020.3 7
181.0658 33154.9 30
183.0274 62127.6 56
184.0299 4320.4 3
195.0447 3726.7 3
199.0221 7785.3 7
201.0379 6254.9 5
208.0531 11542.9 10
210.0137 4880.9 4
211.0224 310166.1 280
212.0302 531012.6 480
213.0376 5702.2 5
215.0173 4701.2 4
223.0229 3304.3 2
225.0371 3220.7 2
227.0173 9128.7 8
229.0327 15755.1 14
238.0097 39052.5 35
239.0173 1103885.4 999
240.025 991907.1 897
241.0329 490305.2 443
243.0127 3622.4 3
253.0329 9861.3 8
254.0407 8581 7
266.0043 53853 48
266.0404 5039.5 4
267.0122 199672.4 180
271.0759 5883.6 5
275.0531 3211.8 2
278.0396 3031.2 2
284.0151 15062.7 13
287.0539 25598.1 23
289.033 13148.6 11
290.04 3412 3
298.063 11692.5 10
299.0709 15439 13
302.0405 9560.5 8
303.0486 44380.1 40
304.0554 12970.8 11
305.0277 8386.1 7
313.0325 3626.5 3
314.0402 4324.3 3
315.0484 29862.8 27
316.056 47687.6 43
319.0427 2857.7 2
327.0649 5057.8 4
330.0353 23358.4 21
331.0435 142975.4 129
332.0512 168764.5 152
333.0586 4153.2 3
341.0267 4041.5 3
343.0432 132101.3 119
359.0385 107707.2 97
360.0463 358315.6 324
361.0541 22118.5 20
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