ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
4859
CH$LINK: COMPTOX
DTXSID3023550
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
