MassBank Record: SM853603



 Raloxifene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM853603
RECORD_TITLE: Raloxifene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8536

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$EXACT_MASS: 473.16608 CH$SMILES: Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.611 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 474.173 MS$FOCUSED_ION: PRECURSOR_M/Z 474.1734 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0229-6600900000-ea14790ae9aed263379b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0544 C4H7+ 1 55.0542 3.6 56.0497 C3H6N+ 1 56.0495 3.25 58.0653 C3H8N+ 1 58.0651 2.56 67.0543 C5H7+ 1 67.0542 1.64 69.0699 C5H9+ 1 69.0699 0.95 70.0652 C4H8N+ 1 70.0651 0.73 82.0651 C5H8N+ 1 82.0651 -0.5 83.0729 C5H9N+ 1 83.073 -0.19 83.0855 C6H11+ 1 83.0855 0.15 84.0808 C5H10N+ 1 84.0808 0.03 85.0886 C5H11N+ 1 85.0886 -0.02 86.0964 C5H12N+ 1 86.0964 0.21 97.0886 C6H11N+ 1 97.0886 -0.5 98.0964 C6H12N+ 1 98.0964 -0.03 103.0179 C7H3O+ 1 103.0178 0.57 110.0964 C7H12N+ 1 110.0964 -0.32 112.1121 C7H14N+ 1 112.1121 -0.02 121.0285 C7H5O2+ 1 121.0284 0.68 147.044 C9H7O2+ 1 147.0441 -0.26 197.0597 C13H9O2+ 1 197.0597 0.13 213.0369 C13H9OS+ 1 213.0369 0.28 241.0315 C14H9O2S+ 1 241.0318 -1.12 269.0267 C15H9O3S+ 2 269.0267 -0.12 305.0622 C19H13O2S+ 1 305.0631 -2.84 317.0622 C20H13O2S+ 1 317.0631 -2.86 333.058 C20H13O3S+ 2 333.058 -0.1 345.0583 C21H13O3S+ 2 345.058 0.85 361.0533 C21H13O4S+ 2 361.0529 1.02 362.0608 C21H14O4S+ 2 362.0607 0.23 389.0853 C23H17O4S+ 2 389.0842 2.8 474.1736 C28H28NO4S+ 1 474.1734 0.43 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0544 2323965.8 18 56.0497 5034254.5 40 58.0653 3781474.5 30 67.0543 571771.2 4 69.0699 9864321 79 70.0652 2597144.5 20 82.0651 489665.6 3 83.0729 235994 1 83.0855 391927.7 3 84.0808 42880396 345 85.0886 16116133 129 86.0964 1453194.5 11 97.0886 425535.6 3 98.0964 925633.9 7 103.0179 634829.5 5 110.0964 1661376.1 13 112.1121 85918888 691 121.0285 151270.5 1 147.044 3575008.5 28 197.0597 1669368.6 13 213.0369 918072.5 7 241.0315 346276.2 2 269.0267 9361827 75 305.0622 128477.8 1 317.0622 140292.4 1 333.058 124326.9 1 345.0583 529146.7 4 361.0533 496175.7 3 362.0608 717725.6 5 389.0853 126820.2 1 474.1736 124069936 999 //