ACCESSION: MSBNK-LCSB-LU023603
RECORD_TITLE: Raloxifene; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 236
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7502
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 473.1661
CH$SMILES: OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.280 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 474.1734
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9994871
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 2.99.2

PK$SPLASH: splash10-03di-8900000000-28246e5e0adcd5da4c4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.32
  55.0542 C4H7+ 1 55.0542 0.04
  56.0495 C3H6N+ 1 56.0495 -0.03
  57.0573 C3H7N+ 1 57.0573 -0.48
  58.0651 C3H8N+ 1 58.0651 -0.32
  67.0542 C5H7+ 1 67.0542 -0.76
  69.0698 C5H9+ 1 69.0699 -0.73
  70.0651 C4H8N+ 1 70.0651 -0.71
  82.0651 C5H8N+ 1 82.0651 -0.51
  83.073 C5H9N+ 1 83.073 0.28
  83.0855 C6H11+ 1 83.0855 0.06
  84.0808 C5H10N+ 1 84.0808 -0.03
  85.0886 C5H11N+ 1 85.0886 -0.45
  86.0964 C5H12N+ 1 86.0964 -0.41
  95.0854 C7H11+ 1 95.0855 -1.19
  97.0886 C6H11N+ 2 97.0886 0.49
  98.0964 C6H12N+ 2 98.0964 0.13
  103.0177 C7H3O+ 1 103.0178 -1.22
  110.0965 C7H12N+ 2 110.0964 0.6
  112.112 C7H14N+ 2 112.1121 -0.5
  121.0283 C7H5O2+ 1 121.0284 -1.13
  147.044 C9H7O2+ 1 147.0441 -0.32
  197.0597 C13H9O2+ 1 197.0597 -0.27
  213.0368 C13H9OS+ 1 213.0369 -0.27
  241.0316 C14H9O2S+ 2 241.0318 -0.73
  269.0266 C15H9O3S+ 4 269.0267 -0.43
  305.0629 C19H13O2S+ 2 305.0631 -0.48
  317.0627 C20H13O2S+ 2 317.0631 -1.17
  319.0427 C19H11O3S+ 4 319.0423 1
  333.0575 C26H7N+ 4 333.0573 0.46
  361.0529 C21H13O4S+ 4 361.0529 -0.14
  362.0607 C21H14O4S+ 4 362.0607 -0.01
  474.1735 C28H28NO4S+ 1 474.1734 0.27
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0022 41985.6 5
  55.0542 262454 34
  56.0495 499078.4 65
  57.0573 9573.5 1
  58.0651 338178.8 44
  67.0542 53893.4 7
  69.0698 932783.6 122
  70.0651 211756.2 27
  82.0651 35682.6 4
  83.073 17851.9 2
  83.0855 38217.1 5
  84.0808 3360311.5 441
  85.0886 2034748.9 267
  86.0964 139722.5 18
  95.0854 8951.5 1
  97.0886 42536.7 5
  98.0964 92545.6 12
  103.0177 28764.6 3
  110.0965 137485.3 18
  112.112 7605178 999
  121.0283 22362 2
  147.044 331953.7 43
  197.0597 59986.9 7
  213.0368 33135.9 4
  241.0316 30591.8 4
  269.0266 751141.4 98
  305.0629 23697.9 3
  317.0627 9057.6 1
  319.0427 10007.3 1
  333.0575 27051.4 3
  361.0529 44706.8 5
  362.0607 86465.7 11
  474.1735 186979.8 24
//