ACCESSION: MSBNK-Athens_Univ-AU275404
RECORD_TITLE: Raloxifene; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2754

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$EXACT_MASS: 473.1660793
CH$SMILES: OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.421 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

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 identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0231900000-80981948250609512827
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.1117 C7H14N+ 3 112.1121 -3.3
  113.1148 C6[13]CH14N+ 1 113.116 -10.06
  121.0288 C7H5O2+ 2 121.0284 3.43
  147.0431 C9H7O2+ 1 147.0441 -6.6
  148.0469 C8[13]CH7O2+ 1 148.048 -7.24
  197.0584 C13H9O2+ 2 197.0597 -6.54
  206.1537 C13H20NO+ 4 206.1539 -1.13
  213.037 C13H9OS+ 3 213.0369 0.6
  241.0314 C14H9O2S+ 3 241.0318 -1.58
  269.0267 C15H9O3S+ 4 269.0267 0.14
  270.0294 C14[13]CH9O3S+ 1 270.0306 -4.57
  271.0241 C15H9O3[34]S+ 1 271.023 3.81
  305.0613 C22H9O2+ 3 305.0597 5.24
  319.0431 C19H11O3S+ 4 319.0423 2.45
  333.0581 C20H13O3S+ 4 333.058 0.39
  345.0567 C27H7N+ 4 345.0573 -1.6
  361.053 C21H13O4S+ 4 361.0529 0.17
  362.0603 C27H8NO+ 4 362.06 0.66
  363.0635 C26[13]CH8NO+ 1 363.0639 -1.36
  374.0598 C28H8NO+ 4 374.06 -0.77
  389.0843 C23H17O4S+ 3 389.0842 0.37
  474.174 C28H28NO4S+ 1 474.1734 1.43
  475.1766 C27[13]CH28NO4S+ 1 475.1773 -1.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  112.1117 35092 130
  113.1148 4176 15
  121.0288 1368 5
  147.0431 35416 131
  148.0469 3484 12
  197.0584 4280 15
  206.1537 1816 6
  213.037 1888 7
  241.0314 1568 5
  269.0267 116292 432
  270.0294 21816 81
  271.0241 5740 21
  305.0613 2272 8
  319.0431 1368 5
  333.0581 3532 13
  345.0567 3800 14
  361.053 6184 23
  362.0603 17752 66
  363.0635 5256 19
  374.0598 1736 6
  389.0843 2928 10
  474.174 268560 999
  475.1766 85576 318
//