ACCESSION: MSBNK-LCSB-LU023602
RECORD_TITLE: Raloxifene; LC-ESI-QFT; MS2; CE: 30; 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 7491
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7487
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14210073.5
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$SPLASH: splash10-0229-1800900000-6b283e5e09914399be9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1
  56.0495 C3H6N+ 1 56.0495 -0.37
  58.0651 C3H8N+ 1 58.0651 -0.52
  69.0698 C5H9+ 1 69.0699 -1.06
  70.0651 C4H8N+ 1 70.0651 -1.04
  84.0808 C5H10N+ 1 84.0808 -0.21
  85.0886 C5H11N+ 1 85.0886 -0.36
  86.0964 C5H12N+ 1 86.0964 -0.68
  98.0964 C6H12N+ 2 98.0964 0.21
  110.0964 C7H12N+ 2 110.0964 -0.17
  112.112 C7H14N+ 2 112.1121 -0.63
  147.044 C9H7O2+ 1 147.0441 -0.63
  269.0266 C15H9O3S+ 4 269.0267 -0.43
  361.0527 C21H13O4S+ 4 361.0529 -0.48
  362.061 C21H14O4S+ 4 362.0607 0.67
  474.1734 C28H28NO4S+ 1 474.1734 0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 23635.2 3
  56.0495 54868.9 7
  58.0651 43047.6 5
  69.0698 124376.4 16
  70.0651 25174.3 3
  84.0808 360891.4 48
  85.0886 582494.1 78
  86.0964 67901.7 9
  98.0964 37698.5 5
  110.0964 23047.6 3
  112.112 6559842 885
  147.044 168113.3 22
  269.0266 429002.1 57
  361.0527 9026.2 1
  362.061 46804.3 6
  474.1734 7402955 999
//