ACCESSION: MSBNK-LCSB-LU023606
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 7456
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7455
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.280 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9972706.1875
MS$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$SPLASH: splash10-001i-9000000000-44430c795ceb72d1312e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.62
53.0386 C4H5+ 1 53.0386 -0.19
53.9975 C2NO+ 1 53.9974 0.95
54.0339 C3H4N+ 1 54.0338 1.21
55.0543 C4H7+ 1 55.0542 0.67
56.0495 C3H6N+ 1 56.0495 0.51
57.0573 C3H7N+ 1 57.0573 0.46
57.0698 C4H9+ 1 57.0699 -0.59
58.0651 C3H8N+ 1 58.0651 0.34
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.08
68.0494 C4H6N+ 1 68.0495 -1.55
69.0699 C5H9+ 1 69.0699 -0.17
70.0651 C4H8N+ 1 70.0651 -0.28
74.0151 C6H2+ 1 74.0151 -0.25
75.0229 C6H3+ 1 75.0229 -0.05
82.0651 C5H8N+ 1 82.0651 -0.05
83.073 C5H9N+ 1 83.073 0.92
84.0808 C5H10N+ 1 84.0808 0.24
85.0886 C5H11N+ 1 85.0886 -0.09
86.0965 C5H12N+ 1 86.0964 0.3
91.0542 C7H7+ 1 91.0542 0.16
96.0808 C6H10N+ 2 96.0808 0.07
97.0886 C6H11N+ 2 97.0886 0.33
98.0964 C6H12N+ 2 98.0964 0.13
103.0179 C7H3O+ 1 103.0178 0.71
110.0964 C7H12N+ 2 110.0964 -0.17
112.1121 C7H14N+ 2 112.1121 0.11
121.0284 C7H5O2+ 1 121.0284 -0.06
121.0398 H11NO4S+ 1 121.0403 -4.53
137.0057 C7H5OS+ 1 137.0056 0.75
141.0699 C11H9+ 1 141.0699 0.09
147.0445 C9H7O2+ 1 147.0441 3.32
147.0551 C2H13NO4S+ 1 147.056 -5.66
152.0621 C12H8+ 1 152.0621 0.56
169.0648 C12H9O+ 1 169.0648 0.3
181.0652 C13H9O+ 1 181.0648 2.41
184.0342 C12H8S+ 1 184.0341 0.64
185.0419 C12H9S+ 1 185.0419 -0.17
187.0214 C11H7OS+ 1 187.0212 1.14
195.0266 C13H7S+ 1 195.0263 1.46
197.0598 C13H9O2+ 1 197.0597 0.43
213.0369 C13H9OS+ 1 213.0369 0.09
224.0293 C14H8OS+ 1 224.029 1.16
240.0243 C14H8O2S+ 1 240.024 1.34
241.0318 C14H9O2S+ 2 241.0318 0.22
245.0426 C17H9S+ 1 245.0419 2.78
252.0235 C15H8O2S+ 2 252.024 -1.86
255.08 C19H11O+ 2 255.0804 -1.58
258.0499 C18H10S+ 2 258.0498 0.59
259.0579 C18H11S+ 2 259.0576 1.14
261.0374 C17H9OS+ 1 261.0369 2.14
268.019 C15H8O3S+ 4 268.0189 0.52
269.0269 C15H9O3S+ 4 269.0267 0.7
271.0582 C19H11S+ 2 271.0576 2.32
271.0743 C19H11O2+ 1 271.0754 -3.75
274.0448 C18H10OS+ 2 274.0447 0.54
275.0521 C18H11OS+ 2 275.0525 -1.5
287.0526 C19H11OS+ 2 287.0525 0.14
298.0456 C20H10OS+ 3 298.0447 3.01
299.0536 C20H11OS+ 3 299.0525 3.57
303.0482 C19H11O2S+ 3 303.0474 2.41
315.0474 C20H11O2S+ 2 315.0474 -0.24
316.0557 C20H12O2S+ 2 316.0553 1.28
327.0473 C21H11O2S+ 2 327.0474 -0.26
343.0428 C21H11O3S+ 4 343.0423 1.31
361.0539 C21H13O4S+ 4 361.0529 2.65
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0022 123644.2 24
53.0386 21508.6 4
53.9975 21893.6 4
54.0339 10667.4 2
55.0543 385776.6 76
56.0495 1191671.5 236
57.0573 67980.6 13
57.0698 8217.5 1
58.0651 194411.7 38
65.0386 143100.6 28
67.0542 94345.9 18
68.0494 19367.3 3
69.0699 305873.8 60
70.0651 476362.8 94
74.0151 10266 2
75.0229 22585.9 4
82.0651 79126.4 15
83.073 6468.2 1
84.0808 5034313 999
85.0886 178376.2 35
86.0965 41068 8
91.0542 85205.5 16
96.0808 7855 1
97.0886 11013.2 2
98.0964 23109.3 4
103.0179 31764.2 6
110.0964 34739.7 6
112.1121 274751 54
121.0284 38651.9 7
121.0398 9879.9 1
137.0057 5939.3 1
141.0699 66911.8 13
147.0445 13577.3 2
147.0551 6305.6 1
152.0621 40738.1 8
169.0648 62613.3 12
181.0652 18289.7 3
184.0342 41084.8 8
185.0419 18877.2 3
187.0214 10448.9 2
195.0266 19547.6 3
197.0598 244245.8 48
213.0369 70973.4 14
224.0293 15967.5 3
240.0243 12205.6 2
241.0318 10300.6 2
245.0426 8546.4 1
252.0235 5384 1
255.08 18795.4 3
258.0499 19699.8 3
259.0579 11795.9 2
261.0374 8885.5 1
268.019 8433.7 1
269.0269 9293.1 1
271.0582 13632.4 2
271.0743 5654.4 1
274.0448 12287.5 2
275.0521 5987.9 1
287.0526 49089.8 9
298.0456 12304.8 2
299.0536 7351.8 1
303.0482 18496.8 3
315.0474 7375.8 1
316.0557 9046.3 1
327.0473 10735.6 2
343.0428 11604.6 2
361.0539 6751 1
//
