ACCESSION: MSBNK-EPA-ENTACT_AGILENT002389
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 472.1588026362
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-0039000000-7869c05e6b5fc8df4738
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  93.034588 2.309774 23
  211.022309 1.452084 14
  212.030134 1.537719 15
  239.017224 24.553591 245
  240.025049 13.413773 134
  241.032874 11.230748 112
  267.012138 7.753968 77
  267.045153 1.021191 10
  316.056349 1.023687 10
  331.043439 1.012043 10
  332.050573 3.012178 30
  343.042748 2.135063 21
  359.038353 2.188422 21
  360.046178 99.999997 999
  360.118949 1.716739 17
  361.053312 27.425095 273
  472.158803 7.982248 79
//