ACCESSION: MSBNK-LCSB-LU023604
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 7507
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7505
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.280 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 474.1734
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11110127.5
MS$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$SPLASH: splash10-01q9-9300000000-4a92d724aa8471578d3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 0.32
53.9975 C2NO+ 1 53.9974 0.45
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.24
57.0573 C3H7N+ 1 57.0573 -0.41
57.0699 C4H9+ 1 57.0699 0.27
58.0651 C3H8N+ 1 58.0651 0.01
65.0386 C5H5+ 1 65.0386 1.1
67.0542 C5H7+ 1 67.0542 -0.3
68.0495 C4H6N+ 1 68.0495 0.25
69.0698 C5H9+ 1 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.6
71.073 C4H9N+ 1 71.073 0.45
82.0651 C5H8N+ 1 82.0651 -0.05
83.0729 C5H9N+ 1 83.073 -0.36
83.0855 C6H11+ 1 83.0855 -0.31
84.0808 C5H10N+ 1 84.0808 -0.03
85.0886 C5H11N+ 1 85.0886 -0.27
86.0964 C5H12N+ 1 86.0964 -0.23
91.0542 C7H7+ 1 91.0542 -0.09
96.0808 C6H10N+ 2 96.0808 -0.01
97.0886 C6H11N+ 2 97.0886 0.1
98.0965 C6H12N+ 2 98.0964 0.6
103.0178 C7H3O+ 1 103.0178 -0.03
110.0965 C7H12N+ 2 110.0964 0.39
112.1121 C7H14N+ 2 112.1121 -0.23
117.0786 C5H11NO2+ 1 117.0784 1.73
121.0284 C7H5O2+ 1 121.0284 -0.06
137.0053 C7H5OS+ 1 137.0056 -2.03
147.0441 C9H7O2+ 1 147.0441 0.1
147.0552 C2H13NO4S+ 1 147.056 -5.35
185.0419 C12H9S+ 1 185.0419 -0.09
197.0597 C13H9O2+ 1 197.0597 0.04
213.0368 C13H9OS+ 1 213.0369 -0.34
224.0296 C14H8OS+ 1 224.029 2.72
240.0234 C14H8O2S+ 2 240.024 -2.28
241.0318 C14H9O2S+ 2 241.0318 0.09
251.016 C15H7O2S+ 2 251.0161 -0.37
252.0239 C15H8O2S+ 2 252.024 -0.29
253.032 C15H9O2S+ 2 253.0318 0.88
268.019 C15H8O3S+ 4 268.0189 0.63
269.0267 C15H9O3S+ 4 269.0267 -0.09
274.0451 C18H10OS+ 2 274.0447 1.54
287.0523 C19H11OS+ 2 287.0525 -0.61
288.0613 C19H12OS+ 3 288.0603 3.17
290.0402 C18H10O2S+ 2 290.0396 1.95
298.0443 C20H10OS+ 2 298.0447 -1.19
300.0607 C20H12OS+ 2 300.0603 1.29
300.0785 C20H12O3+ 3 300.0781 1.3
303.0475 C19H11O2S+ 2 303.0474 0.19
304.0553 C19H12O2S+ 2 304.0553 0.15
305.0634 C19H13O2S+ 2 305.0631 0.92
315.048 C20H11O2S+ 3 315.0474 1.9
316.0547 C20H12O2S+ 2 316.0553 -1.81
317.0637 C20H13O2S+ 3 317.0631 1.82
319.043 C19H11O3S+ 4 319.0423 2.05
327.047 C21H11O2S+ 2 327.0474 -1.19
343.042 C21H11O3S+ 4 343.0423 -1
345.0586 C21H13O3S+ 4 345.058 1.68
361.0529 C21H13O4S+ 4 361.0529 -0.06
362.0605 C21H14O4S+ 4 362.0607 -0.68
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.0022 72710.7 14
53.0386 13887.7 2
53.9975 11083.5 2
55.0542 450668.4 90
56.0495 858474.8 171
57.0573 34657.8 6
57.0699 6506.1 1
58.0651 374414.6 74
65.0386 20785.4 4
67.0542 84806.4 16
68.0495 7301.5 1
69.0698 963217.4 192
70.0651 344242.5 68
71.073 6739 1
82.0651 69235.4 13
83.0729 20122.9 4
83.0855 26535.8 5
84.0808 4991769 999
85.0886 1105437 221
86.0964 87920.2 17
91.0542 36239.6 7
96.0808 7877.1 1
97.0886 38361.2 7
98.0965 62398.3 12
103.0178 66230.7 13
110.0965 117713.1 23
112.1121 2637876 527
117.0786 5571.2 1
121.0284 39665.5 7
137.0053 5395 1
147.0441 171641.4 34
147.0552 14199.4 2
185.0419 8221.2 1
197.0597 211124.3 42
213.0368 115052.5 23
224.0296 7042.5 1
240.0234 6347.1 1
241.0318 43185.2 8
251.016 8674.5 1
252.0239 9323.3 1
253.032 6539.9 1
268.019 9264.9 1
269.0267 252681.3 50
274.0451 5557.5 1
287.0523 25822.2 5
288.0613 5365.9 1
290.0402 5498.9 1
298.0443 5273.2 1
300.0607 6924.3 1
300.0785 7192.7 1
303.0475 5414.8 1
304.0553 8332.5 1
305.0634 11900.4 2
315.048 5490.7 1
316.0547 13286.4 2
317.0637 10877.3 2
319.043 6486.2 1
327.047 6907.5 1
343.042 6977.1 1
345.0586 24890.6 4
361.0529 40452.7 8
362.0605 8384.7 1
//
