MassBank Record: MSBNK-EPA-ENTACT_AGILENT002386
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
//