ACCESSION: MSBNK-LCSB-LU016152
RECORD_TITLE: Flutamide; 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 161
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4279
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4275
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Flutamide
CH$NAME: 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁F₃N₂O₃
CH$EXACT_MASS: 276.0722
CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F
CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
CH$LINK: CAS 37209-54-4
CH$LINK: KEGG C07653
CH$LINK: PUBCHEM CID:3397
CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3280

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 17.509 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 275.0649
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0649
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 152229843.4961
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$SPLASH: splash10-004i-0090000000-1750c287d7d3391530bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  160.0381 C7H5F3N- 2 160.038 0.92
  173.0092 C7H2F3NO- 2 173.0094 -0.98
  174.0175 C7H3F3NO- 3 174.0172 1.32
  182.0059 C8H2F2NO2- 3 182.0059 0.16
  186.0174 C8H3F3NO- 3 186.0172 1.2
  190.0123 C7H3F3NO2- 2 190.0121 0.89
  191.0201 C7H4F3NO2- 2 191.02 0.58
  202.0122 C8H3F3NO2- 2 202.0121 0.32
  205.023 C7H4F3N2O2- 2 205.023 -0.3
  206.007 C7H3F3NO3- 3 206.0071 -0.33
  229.0719 C11H10F3NO- 1 229.072 -0.47
  232.0101 C8H3F3N2O3- 2 232.0101 -0.23
  245.0671 C11H10F3NO2- 1 245.0669 0.75
  259.0318 C10H6F3N2O3- 1 259.0336 -6.87
  275.0649 C11H10F3N2O3- 1 275.0649 0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  160.0381 97386.8 1
  173.0092 174548.1 2
  174.0175 99264.6 1
  182.0059 66654.2 1
  186.0174 69965.6 1
  190.0123 142803.2 2
  191.0201 85318.6 1
  202.0122 9385497 147
  205.023 7060607 110
  206.007 385302.9 6
  229.0719 266608 4
  232.0101 1441863.6 22
  245.0671 74409.2 1
  259.0318 89279.5 1
  275.0649 63617492 999
//