This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ01104101

Enzalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

Mass Spectrum
200.0250.0300.0350.0400.0450.0m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ01104101
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11041

CH$NAME: Enzalutamide
CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H16F4N4O2S
CH$EXACT_MASS: 464.0930096
CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
CH$LINK: CAS 915087-33-1
CH$LINK: CHEBI 68534
CH$LINK: KEGG D10218
CH$LINK: PUBCHEM CID:15951529
CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13093347

AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.365 min

MS$FOCUSED_ION: BASE_PEAK 465.1004
MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06
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 3.15.1.1

PK$SPLASH: splash10-014i-0000900000-e7528b8dbb6b2b4c9fd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  209.1083 C11H14FN2O+ 2 209.1085 -0.92
  380.047 C17H10F4N3OS+ 3 380.0475 -1.27
  465.1001 C21H17F4N4O2S+ 1 465.1003 -0.4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  209.1083 5192764.5 20
  380.047 3047808.8 12
  465.1001 253079328 999
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo