ACCESSION: MSBNK-LCSB-LU023656
RECORD_TITLE: Raloxifene; 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 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 3605
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3603
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.256 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9389745.404297
MS$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$SPLASH: splash10-03dr-0190000000-ef877f61357216a60216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -1.16
91.019 C6H3O- 1 91.0189 0.81
93.0346 C6H5O- 1 93.0346 0.01
117.0345 C8H5O- 1 117.0346 -0.51
147.9988 C8H4OS- 1 147.9988 -0.37
149.0059 C8H5OS- 1 149.0067 -5.06
167.0499 C12H7O- 1 167.0502 -1.96
179.0503 C13H7O- 1 179.0502 0.51
180.0581 C13H8O- 1 180.0581 0.18
181.0659 C13H9O- 1 181.0659 0.12
183.0273 C12H7S- 1 183.0274 -0.4
184.0307 C15H4- 1 184.0318 -6.03
195.0451 C13H7O2- 1 195.0452 -0.19
199.0223 C12H7OS- 1 199.0223 -0.25
201.0375 C12H9OS- 2 201.038 -2.42
207.0449 C14H7O2- 1 207.0452 -1.13
208.0529 C14H8O2- 1 208.053 -0.45
209.0604 C14H9O2- 1 209.0608 -2.11
210.0145 C13H6OS- 1 210.0145 0.19
211.0224 C13H7OS- 1 211.0223 0.2
212.0301 C13H8OS- 1 212.0301 -0.08
213.0379 C13H9OS- 1 213.038 -0.28
214.0089 C12H6O2S- 2 214.0094 -2.15
223.0222 C14H7OS- 2 223.0223 -0.65
225.0393 C14H9OS- 1 225.038 5.88
238.0094 C14H6O2S- 2 238.0094 0.06
239.0172 C14H7O2S- 2 239.0172 -0.07
240.0251 C14H8O2S- 2 240.025 0.13
241.0328 C14H9O2S- 2 241.0329 -0.24
243.0819 C18H11O- 2 243.0815 1.43
261.0375 C17H9OS- 2 261.038 -1.68
266.0044 C15H6O3S- 4 266.0043 0.48
267.0124 C15H7O3S- 4 267.0121 1.11
269.0613 C19H9O2- 2 269.0608 1.82
270.0688 C19H10O2- 2 270.0686 0.53
271.0753 C19H11O2- 1 271.0765 -4.14
275.0542 C18H11OS- 2 275.0536 1.97
286.0462 C19H10OS- 2 286.0458 1.29
287.0538 C19H11OS- 2 287.0536 0.71
288.0253 C18H8O2S- 2 288.025 0.9
289.0325 C18H9O2S- 2 289.0329 -1.26
297.0559 C20H9O3- 3 297.0557 0.56
298.0635 C20H10O3- 3 298.0635 -0.1
301.0328 C19H9O2S- 2 301.0329 -0.41
302.0403 C19H10O2S- 2 302.0407 -1.36
303.0483 C19H11O2S- 2 303.0485 -0.59
304.0205 C18H8O3S- 4 304.02 1.7
313.0331 C20H9O2S- 2 313.0329 0.86
314.0406 C20H10O2S- 2 314.0407 -0.35
315.0486 C20H11O2S- 2 315.0485 0.2
330.0357 C20H10O3S- 4 330.0356 0.28
331.0438 C20H11O3S- 4 331.0434 0.98
342.0364 C21H10O3S- 4 342.0356 2.24
358.0297 C27H4NO- 4 358.0298 -0.3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
56.9804 42385.4 121
91.019 3089.3 8
93.0346 83137.9 237
117.0345 5874.7 16
147.9988 26216.8 74
149.0059 2463.1 7
167.0499 4345.1 12
179.0503 5393.4 15
180.0581 59468 169
181.0659 20522.6 58
183.0273 125164.5 357
184.0307 6438.8 18
195.0451 8698.6 24
199.0223 3987.9 11
201.0375 3761.9 10
207.0449 3715.7 10
208.0529 7700.1 21
209.0604 4189 11
210.0145 72417 206
211.0224 260436.3 743
212.0301 227192.2 648
213.0379 2555.7 7
214.0089 3277.7 9
223.0222 2851.8 8
225.0393 2070.8 5
238.0094 145830.2 416
239.0172 349890.5 999
240.0251 91657 261
241.0328 22767.2 65
243.0819 4085.7 11
261.0375 2557.2 7
266.0044 31675.4 90
267.0124 7836.2 22
269.0613 5391.9 15
270.0688 9428.3 26
271.0753 2471.2 7
275.0542 6841.2 19
286.0462 18820.5 53
287.0538 8742.1 24
288.0253 7422.8 21
289.0325 6993.7 19
297.0559 4723.7 13
298.0635 8418.1 24
301.0328 10458.4 29
302.0403 36835 105
303.0483 19226.1 54
304.0205 4418.7 12
313.0331 4989.3 14
314.0406 11332.8 32
315.0486 8569.1 24
330.0357 18015.8 51
331.0438 7605 21
342.0364 3186.2 9
358.0297 3721.9 10
//
