ACCESSION: MSBNK-EPA-ENTACT_AGILENT002386
RECORD_TITLE: Raloxifene; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Raloxifene
CH$NAME: Evista
CH$NAME: Keoxifene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₂₇NO₄S
CH$EXACT_MASS: 473.1660790879
CH$SMILES: OC1C=CC(=CC=1)C1SC2=CC(O)=CC=C2C=1C(=O)C1C=CC(=CC=1)OCCN1CCCCC1
CH$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$LINK: CAS 84449-90-1
CH$LINK: CHEMSPIDER 4859
CH$LINK: INCHIKEY GZUITABIAKMVPG-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 474.1733555396
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-8900000000-c9c4a3839500ace788a9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.038577 4.398473 43
  44.049476 5.933584 59
  55.054227 4.617088 46
  56.049476 6.811507 68
  58.065126 4.519595 45
  69.069877 11.044792 110
  70.065126 1.838625 18
  84.080776 34.530181 344
  84.114481 1.132628 11
  85.088601 23.686003 236
  86.096426 1.947063 19
  98.096426 2.575336 25
  110.096426 1.153194 11
  112.112076 100.000002 999
  147.044056 3.639269 36
  269.026001 9.735049 97
  362.06004 1.477987 14
  474.173356 6.606192 65
//