MassBank Record: MSBNK-Athens_Univ-AU275406
ACCESSION: MSBNK-Athens_Univ-AU275406
RECORD_TITLE: Raloxifene; LC-ESI-QTOF; MS2; CE: Ramp 25.1-37.6 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.1-37.6 eV
AC$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 6.415 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$FOCUSED_ION: BASE_PEAK 474.1736
MS$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-1200900000-d15b78deae4d5c752138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0539 C4H7+ 1 55.0542 -5.63
56.049 C3H6N+ 1 56.0495 -7.91
58.0645 C3H8N+ 1 58.0651 -10.03
69.0695 C5H9+ 1 69.0699 -5.4
70.0647 C4H8N+ 1 70.0651 -6.1
84.0807 C5H10N+ 1 84.0808 -0.62
85.0886 C5H11N+ 1 85.0886 0.31
86.0954 C5H12N+ 2 86.0964 -12.45
98.0969 H18O3S+ 2 98.0971 -2.55
112.1138 C7H14N+ 3 112.1121 15.25
113.1165 C6[13]CH14N+ 1 113.116 4.46
147.0432 C9H7O2+ 1 147.0441 -5.76
269.0269 C15H9O3S+ 4 269.0267 0.72
270.03 C14[13]CH9O3S+ 1 270.0306 -2.07
362.06 C27H8NO+ 4 362.06 -0.01
474.174 C28H28NO4S+ 1 474.1734 1.32
475.1773 C27[13]CH28NO4S+ 1 475.1773 0.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.0539 4144 5
56.049 5892 8
58.0645 4992 7
69.0695 19280 27
70.0647 4980 7
84.0807 67780 96
85.0886 55252 78
86.0954 5520 7
98.0969 4464 6
112.1138 257768 368
113.1165 20296 29
147.0432 13472 19
269.0269 49032 70
270.03 8032 11
362.06 7072 10
474.174 698940 999
475.1773 257120 367
//