ACCESSION: MSBNK-LCSB-LU023655
RECORD_TITLE: Raloxifene; 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 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 3602
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3597
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.256 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9806284.412598
MS$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$SPLASH: splash10-03du-0091000000-779f667ff0ffc55b5ad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9803 C2HS- 1 56.9804 -1.83
91.0191 C6H3O- 1 91.0189 1.32
93.0346 C6H5O- 1 93.0346 -0.07
117.0348 C8H5O- 1 117.0346 2.16
123.9987 C6H4OS- 1 123.9988 -1.13
147.9988 C8H4OS- 1 147.9988 -0.47
149.0066 C8H5OS- 1 149.0067 -0.65
167.0503 C12H7O- 1 167.0502 0.24
179.0501 C13H7O- 1 179.0502 -0.6
180.058 C13H8O- 1 180.0581 -0.41
181.0659 C13H9O- 1 181.0659 0.12
183.0273 C12H7S- 1 183.0274 -0.32
184.0312 C15H4- 1 184.0318 -3.38
195.0453 C13H7O2- 1 195.0452 0.99
199.0222 C12H7OS- 1 199.0223 -0.56
201.0377 C12H9OS- 1 201.038 -1.13
207.0456 C14H7O2- 2 207.0452 2.11
208.0528 C14H8O2- 1 208.053 -0.74
209.0606 C14H9O2- 1 209.0608 -0.94
210.0146 C13H6OS- 1 210.0145 0.77
211.0223 C13H7OS- 1 211.0223 0.05
212.0301 C13H8OS- 1 212.0301 -0.08
213.0378 C13H9OS- 2 213.038 -0.85
214.0095 C12H6O2S- 1 214.0094 0.56
215.0168 C12H7O2S- 2 215.0172 -1.78
223.0215 C14H7OS- 2 223.0223 -3.59
225.0381 C14H9OS- 1 225.038 0.73
227.0176 C13H7O2S- 1 227.0172 1.45
229.0328 C13H9O2S- 2 229.0329 -0.14
238.0094 C14H6O2S- 2 238.0094 0.18
239.0172 C14H7O2S- 2 239.0172 -0.13
240.025 C14H8O2S- 2 240.025 -0.12
241.0329 C14H9O2S- 2 241.0329 -0.05
243.0818 C18H11O- 2 243.0815 0.93
253.0327 C15H9O2S- 2 253.0329 -0.8
261.0368 C17H9OS- 2 261.038 -4.48
265.0335 C16H9O2S- 1 265.0329 2.34
266.0042 C15H6O3S- 4 266.0043 -0.33
266.0402 C16H10O2S- 2 266.0407 -1.85
267.0121 C15H7O3S- 4 267.0121 -0.03
269.06 C19H9O2- 1 269.0608 -3.05
270.0689 C19H10O2- 2 270.0686 0.87
271.0763 C19H11O2- 2 271.0765 -0.54
275.0538 C18H11OS- 2 275.0536 0.75
286.0455 C19H10OS- 2 286.0458 -0.95
287.0539 C19H11OS- 2 287.0536 1.02
288.0251 C18H8O2S- 2 288.025 0.26
289.0324 C18H9O2S- 2 289.0329 -1.47
290.0413 C18H10O2S- 2 290.0407 2.17
297.0552 C20H9O3- 3 297.0557 -1.8
298.0635 C20H10O3- 3 298.0635 -0.1
299.0709 C20H11O3- 3 299.0714 -1.47
301.033 C19H9O2S- 2 301.0329 0.3
302.0405 C19H10O2S- 2 302.0407 -0.55
303.0487 C19H11O2S- 2 303.0485 0.51
304.0205 C18H8O3S- 4 304.02 1.8
304.0556 C19H12O2S- 2 304.0563 -2.54
305.028 C18H9O3S- 4 305.0278 0.76
313.0328 C20H9O2S- 2 313.0329 -0.21
314.0408 C20H10O2S- 2 314.0407 0.43
315.0485 C20H11O2S- 2 315.0485 -0.19
316.0562 C20H12O2S- 2 316.0563 -0.42
317.0269 C25H3N- 4 317.0271 -0.76
327.0665 C21H11O4- 3 327.0663 0.76
330.0356 C20H10O3S- 4 330.0356 -0.09
331.0435 C20H11O3S- 4 331.0434 0.06
332.0513 C20H12O3S- 4 332.0513 0.02
341.027 C27H3N- 4 341.0271 -0.26
342.0356 C21H10O3S- 4 342.0356 -0.08
343.0432 C21H11O3S- 4 343.0434 -0.56
358.03 C27H4NO- 4 358.0298 0.47
359.0384 C21H11O4S- 4 359.0384 0.13
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
56.9803 17445.6 21
91.0191 3809.4 4
93.0346 112012.8 137
117.0348 3288 4
123.9987 3582.9 4
147.9988 14780.8 18
149.0066 3182.6 3
167.0503 4177.9 5
179.0501 4542.3 5
180.058 38477.7 47
181.0659 50599.7 62
183.0273 144263.2 177
184.0312 8827.7 10
195.0453 9494.7 11
199.0222 12687.6 15
201.0377 6290.6 7
207.0456 4950.3 6
208.0528 16430.6 20
209.0606 4970.4 6
210.0146 38258.2 46
211.0223 443069.1 543
212.0301 751489.9 922
213.0378 7356.2 9
214.0095 4847.9 5
215.0168 4439.7 5
223.0215 3416.8 4
225.0381 7482.3 9
227.0176 4196.9 5
229.0328 8007.5 9
238.0094 102659.4 126
239.0172 813832.9 999
240.025 427125.4 524
241.0329 154917.5 190
243.0818 2321.4 2
253.0327 7561.4 9
261.0368 2230.8 2
265.0335 4008.8 4
266.0042 63946.3 78
266.0402 5576 6
267.0121 60531.9 74
269.06 4470.6 5
270.0689 9688.6 11
271.0763 11955.4 14
275.0538 7147.9 8
286.0455 12641.6 15
287.0539 23621.7 28
288.0251 6755.7 8
289.0324 9838.3 12
290.0413 2771.3 3
297.0552 5061.6 6
298.0635 12919.9 15
299.0709 8069.3 9
301.033 3324.1 4
302.0405 30654.2 37
303.0487 61275.2 75
304.0205 5568.4 6
304.0556 6288.5 7
305.028 2395.9 2
313.0328 4876.7 5
314.0408 16264.1 19
315.0485 36993.8 45
316.0562 6393.2 7
317.0269 8360.6 10
327.0665 3096.6 3
330.0356 44791 54
331.0435 78003.1 95
332.0513 24760.5 30
341.027 4064.9 4
342.0356 15411.2 18
343.0432 44229.6 54
358.03 6723.1 8
359.0384 25611.4 31
//
