ACCESSION: MSBNK-CASMI_2016-SM853653
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 NEGATIVE
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 8.649 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 472.1585
MS$FOCUSED_ION: PRECURSOR_M/Z 472.1588
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$SPLASH: splash10-0229-0035900000-dcf0b4afb1abd2691c7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0331 C4H3N3- 1 93.0332 -1.41
181.0656 C13H9O- 1 181.0659 -1.36
211.0221 C13H7OS- 1 211.0223 -0.96
212.03 C13H8OS- 1 212.0301 -0.55
229.0326 C13H9O2S- 1 229.0329 -1.15
238.0094 C14H6O2S- 1 238.0094 -0.06
239.0172 C14H7O2S- 1 239.0172 0.1
240.025 C14H8O2S- 1 240.025 -0.12
241.0329 C14H9O2S- 1 241.0329 -0.03
253.0329 C15H9O2S- 1 253.0329 0.21
266.0043 C15H6O3S- 2 266.0043 -0.16
266.0413 C16H10O2S- 1 266.0407 2.11
267.0123 C15H7O3S- 2 267.0121 0.45
303.0485 C19H11O2S- 1 303.0485 -0.04
305.0269 C24H3N- 2 305.0271 -0.53
315.0487 C20H11O2S- 1 315.0485 0.65
316.0559 C20H12O2S- 1 316.0563 -1.32
331.0427 C26H5N- 2 331.0427 -0.27
332.0511 C20H12O3S- 2 332.0513 -0.55
343.0432 C21H11O3S- 2 343.0434 -0.6
350.1218 C21H20NO2S- 1 350.122 -0.69
359.0387 C21H11O4S- 2 359.0384 0.83
360.0462 C21H12O4S- 2 360.0462 0.03
361.054 C21H13O4S- 2 361.054 -0.01
374.0615 C22H14O4S- 2 374.0618 -0.77
378.1174 C22H20NO3S- 1 378.1169 1.35
387.0697 C23H15O4S- 1 387.0697 0.09
472.1588 C28H26NO4S- 1 472.1588 -0.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
93.0331 48293 12
181.0656 5578.7 1
211.0221 60171.3 15
212.03 76390.6 20
229.0326 7203.2 1
238.0094 5487.2 1
239.0172 553816.8 145
240.025 388313.4 102
241.0329 276063.6 72
253.0329 7677.9 2
266.0043 21684.8 5
266.0413 4482.4 1
267.0123 160805.7 42
303.0485 12643.5 3
305.0269 4077.7 1
315.0487 6686.2 1
316.0559 17003.1 4
331.0427 43646.9 11
332.0511 77224.7 20
343.0432 56519.2 14
350.1218 13139.8 3
359.0387 56891.5 14
360.0462 1347710 354
361.054 801702.6 210
374.0615 6620.7 1
378.1174 5680.3 1
387.0697 15010.4 3
472.1588 3798699 999
//
