ACCESSION: MSBNK-LCSB-LU023605
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 7479
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7477
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.280 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 12765857.75
MS$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$SPLASH: splash10-001i-9100000000-03b1eb759fee1c7504a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.26
53.0386 C4H5+ 1 53.0386 0.96
53.9974 C2NO+ 1 53.9974 -0.68
54.0338 C3H4N+ 1 54.0338 -0.06
55.0542 C4H7+ 1 55.0542 0.11
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.15
57.0698 C4H9+ 1 57.0699 -0.59
58.0651 C3H8N+ 1 58.0651 -0.19
65.0385 C5H5+ 1 65.0386 -0.54
67.0542 C5H7+ 1 67.0542 -0.53
68.0495 C4H6N+ 1 68.0495 0.02
69.0698 C5H9+ 1 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.71
75.0229 C6H3+ 1 75.0229 0.06
82.0651 C5H8N+ 1 82.0651 -0.42
83.073 C5H9N+ 1 83.073 0.1
83.0855 C6H11+ 1 83.0855 -0.76
84.0808 C5H10N+ 1 84.0808 -0.21
85.0886 C5H11N+ 1 85.0886 -0.54
86.0964 C5H12N+ 1 86.0964 -0.41
91.0542 C7H7+ 1 91.0542 -0.25
96.0807 C6H10N+ 2 96.0808 -0.49
97.0885 C6H11N+ 2 97.0886 -1
98.0964 C6H12N+ 2 98.0964 -0.26
103.0178 C7H3O+ 1 103.0178 -0.4
110.0964 C7H12N+ 2 110.0964 0.11
112.112 C7H14N+ 2 112.1121 -0.36
117.0783 C5H11NO2+ 1 117.0784 -0.81
119.049 C8H7O+ 1 119.0491 -0.78
121.0284 C7H5O2+ 1 121.0284 0.13
121.0395 H11NO4S+ 1 121.0403 -6.99
137.0054 C7H5OS+ 1 137.0056 -1.48
137.0598 C8H9O2+ 1 137.0597 0.49
141.0697 C11H9+ 1 141.0699 -1.32
147.0441 C9H7O2+ 1 147.0441 0.1
147.0554 C2H13NO4S+ 1 147.056 -4.1
152.0619 C12H8+ 1 152.0621 -1.04
169.0647 C12H9O+ 1 169.0648 -0.33
181.0649 C13H9O+ 1 181.0648 0.81
184.0341 C12H8S+ 1 184.0341 0.14
185.042 C12H9S+ 1 185.0419 0.16
187.0213 C11H7OS+ 1 187.0212 0.25
195.0262 C13H7S+ 1 195.0263 -0.73
197.0597 C13H9O2+ 1 197.0597 0.04
213.0367 C13H9OS+ 1 213.0369 -0.55
223.0212 C14H7OS+ 2 223.0212 -0.16
224.0291 C14H8OS+ 1 224.029 0.13
240.0239 C14H8O2S+ 2 240.024 -0.18
241.0321 C14H9O2S+ 1 241.0318 1.17
252.0233 C15H8O2S+ 2 252.024 -2.59
255.0801 C19H11O+ 2 255.0804 -1.16
258.0496 C18H10S+ 2 258.0498 -0.83
259.0577 C18H11S+ 2 259.0576 0.55
263.0527 C17H11OS+ 2 263.0525 0.54
268.0187 C15H8O3S+ 4 268.0189 -0.74
269.0268 C15H9O3S+ 4 269.0267 0.25
271.0577 C19H11S+ 2 271.0576 0.29
274.0441 C18H10OS+ 2 274.0447 -2.02
275.0523 C18H11OS+ 2 275.0525 -0.83
287.0523 C19H11OS+ 2 287.0525 -0.71
288.0603 C19H12OS+ 2 288.0603 -0.01
290.0395 C18H10O2S+ 2 290.0396 -0.47
298.0446 C20H10OS+ 2 298.0447 -0.27
300.0601 C20H12OS+ 2 300.0603 -0.85
300.0776 C20H12O3+ 3 300.0781 -1.65
303.0475 C19H11O2S+ 2 303.0474 0.39
305.0629 C19H13O2S+ 2 305.0631 -0.58
315.0468 C20H11O2S+ 2 315.0474 -2.08
316.0551 C20H12O2S+ 2 316.0553 -0.46
327.0476 C21H11O2S+ 2 327.0474 0.58
343.0423 C21H11O3S+ 4 343.0423 -0.02
345.058 C21H13O3S+ 4 345.058 -0.09
361.0529 C21H13O4S+ 4 361.0529 -0.14
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0022 93278.8 17
53.0386 19798.2 3
53.9974 18147.5 3
54.0338 8440.6 1
55.0542 439962.9 84
56.0495 996856.8 191
57.0573 49041.9 9
57.0698 10586.6 2
58.0651 280675.3 54
65.0385 74143.5 14
67.0542 86957.3 16
68.0495 8234 1
69.0698 592212.4 114
70.0651 448736.9 86
75.0229 10896.8 2
82.0651 78862.9 15
83.073 14406.7 2
83.0855 8798.8 1
84.0808 5186897.5 999
85.0886 451754.1 87
86.0964 66564.9 12
91.0542 76689.1 14
96.0807 8091.3 1
97.0885 26788.6 5
98.0964 46253 8
103.0178 56562.5 10
110.0964 73949.5 14
112.112 879491.7 169
117.0783 5610.9 1
119.049 5514.6 1
121.0284 50468.4 9
121.0395 6237.1 1
137.0054 6380.9 1
137.0598 6101.3 1
141.0697 20499.3 3
147.0441 54603.4 10
147.0554 12481.3 2
152.0619 20316.9 3
169.0647 24949.8 4
181.0649 11992.3 2
184.0341 15857.8 3
185.042 15456.9 2
187.0213 6174.6 1
195.0262 14469.6 2
197.0597 278978.8 53
213.0367 135067.5 26
223.0212 5744.6 1
224.0291 12884.9 2
240.0239 10644.8 2
241.0321 28832.7 5
252.0233 13843.2 2
255.0801 13904.6 2
258.0496 12761.2 2
259.0577 8328.8 1
263.0527 6862.4 1
268.0187 12767.7 2
269.0268 55500.8 10
271.0577 7085.3 1
274.0441 15626.7 3
275.0523 5694.7 1
287.0523 42399.9 8
288.0603 7239.5 1
290.0395 7365 1
298.0446 5498.2 1
300.0601 8721.8 1
300.0776 5574 1
303.0475 13415.7 2
305.0629 6436.1 1
315.0468 7565.1 1
316.0551 14921.5 2
327.0476 21533.7 4
343.0423 11819.5 2
345.058 9599.7 1
361.0529 22778.3 4
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