ACCESSION: MSBNK-LCSB-LU023653
RECORD_TITLE: Raloxifene; 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 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 3597
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3594
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.256 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8985593.737305
MS$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$SPLASH: splash10-03di-0069000000-0b22b87f90d503de8005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 1 93.0346 -0.15
183.027 C12H7S- 1 183.0274 -2.24
211.0222 C13H7OS- 1 211.0223 -0.31
212.0302 C13H8OS- 1 212.0301 0.28
215.0189 C12H7O2S- 1 215.0172 8.02
227.0174 C13H7O2S- 1 227.0172 0.91
229.0322 C13H9O2S- 2 229.0329 -2.81
238.0097 C14H6O2S- 1 238.0094 1.27
239.0172 C14H7O2S- 2 239.0172 0
240.025 C14H8O2S- 2 240.025 -0.31
241.0328 C14H9O2S- 2 241.0329 -0.11
243.0126 C13H7O3S- 3 243.0121 1.7
253.0328 C15H9O2S- 2 253.0329 -0.38
254.0405 C15H10O2S- 2 254.0407 -0.67
265.0331 C16H9O2S- 2 265.0329 0.84
266.0045 C15H6O3S- 4 266.0043 0.59
266.0407 C16H10O2S- 2 266.0407 0.1
267.0121 C15H7O3S- 4 267.0121 -0.03
278.0399 C17H10O2S- 2 278.0407 -2.99
284.0153 C15H8O4S- 4 284.0149 1.38
299.0714 C20H11O3- 3 299.0714 0.27
303.0485 C19H11O2S- 2 303.0485 -0.19
305.0276 C18H9O3S- 4 305.0278 -0.64
315.0495 C20H11O2S- 3 315.0485 3.2
316.056 C20H12O2S- 2 316.0563 -1.1
317.0261 C25H3N- 4 317.0271 -3.16
319.0429 C25H5N- 4 319.0427 0.41
327.0656 C21H11O4- 3 327.0663 -1.95
331.0438 C20H11O3S- 4 331.0434 1.07
332.0511 C20H12O3S- 4 332.0513 -0.35
333.0583 C26H7N- 4 333.0584 -0.23
342.0358 C21H10O3S- 4 342.0356 0.45
343.0432 C21H11O3S- 4 343.0434 -0.74
350.122 C21H20NO2S- 2 350.122 0.06
352.138 C21H22NO2S- 2 352.1377 1.03
359.0382 C21H11O4S- 4 359.0384 -0.47
360.0461 C21H12O4S- 4 360.0462 -0.16
361.0539 C21H13O4S- 4 361.054 -0.36
387.07 C23H15O4S- 3 387.0697 0.96
472.1585 C28H26NO4S- 1 472.1588 -0.65
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
93.0346 108775.7 42
183.027 5789.6 2
211.0222 51046.8 19
212.0302 36480.4 14
215.0189 3381.7 1
227.0174 4267.5 1
229.0322 3148.1 1
238.0097 8973.8 3
239.0172 1023040.3 398
240.025 400204.6 155
241.0328 443438.9 172
243.0126 3316.7 1
253.0328 13885.8 5
254.0405 7887.1 3
265.0331 8012.7 3
266.0045 31286.9 12
266.0407 9376 3
267.0121 320450.1 124
278.0399 2910 1
284.0153 4971.5 1
299.0714 2999.5 1
303.0485 7272.7 2
305.0276 6588.4 2
315.0495 8432.4 3
316.056 26464.4 10
317.0261 4063 1
319.0429 4951 1
327.0656 4612.8 1
331.0438 44187.3 17
332.0511 112423 43
333.0583 9643.5 3
342.0358 6713.7 2
343.0432 76338.6 29
350.122 9049.7 3
352.138 8846.9 3
359.0382 80443.1 31
360.0461 2566586.8 999
361.0539 562527.8 218
387.07 10394.3 4
472.1585 87404.1 34
//
