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MassBank Record: MSBNK-CASMI_2016-SM856754

Flutamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-CASMI_2016-SM856754
RECORD_TITLE: Flutamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8567

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$EXACT_MASS: 276.07218
CH$SMILES: CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
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$LINK: CHEBI 5132
CH$LINK: KEGG C07653
CH$LINK: PUBCHEM CID:3397
CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3280
CH$LINK: COMPTOX DTXSID7032004

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.263 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 275.0648
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0649
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0090000000-983edf51e9c479db69a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0046 C7HFNO- 1 134.0048 -1.08
  154.0109 C7H2F2NO- 1 154.011 -0.65
  155.0187 C7H3F2NO- 1 155.0188 -0.97
  160.0379 C7H5F3N- 1 160.038 -0.17
  161.9997 C8HFNO2- 1 161.9997 -0.03
  165.0105 C7H2FN2O2- 1 165.0106 -0.29
  171.0136 C7H3F2NO2- 1 171.0137 -0.53
  173.0094 C7H2F3NO- 1 173.0094 0.2
  174.0171 C7H3F3NO- 1 174.0172 -0.45
  175.0251 C7H4F3NO- 1 175.025 0.04
  182.0059 C8H2F2NO2- 1 182.0059 -0.32
  186.0171 C8H3F3NO- 1 186.0172 -0.53
  190.0118 C7H3F3NO2- 2 190.0121 -1.74
  191.0199 C7H4F3NO2- 1 191.02 -0.25
  202.0121 C8H3F3NO2- 1 202.0121 -0.18
  205.023 C7H4F3N2O2- 1 205.023 -0.26
  206.007 C7H3F3NO3- 1 206.0071 -0.41
  218.0432 C9H7F3NO2- 1 218.0434 -1.19
  229.0721 C11H10F3NO- 1 229.072 0.31
  232.0101 C8H3F3N2O3- 2 232.0101 -0.29
  259.0338 C10H6F3N2O3- 1 259.0336 0.88
  275.065 C11H10F3N2O3- 1 275.0649 0.22
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  134.0046 276103.6 1
  154.0109 1037084.8 5
  155.0187 227294.1 1
  160.0379 6335540 33
  161.9997 271378.6 1
  165.0105 246931.8 1
  171.0136 270856.3 1
  173.0094 262329.9 1
  174.0171 293383.5 1
  175.0251 1421568.6 7
  182.0059 5196417.5 27
  186.0171 2245351.2 11
  190.0118 437243.5 2
  191.0199 284474 1
  202.0121 45966640 242
  205.023 23586384 124
  206.007 1512923.1 7
  218.0432 268582.3 1
  229.0721 2477970.2 13
  232.0101 2816530.5 14
  259.0338 310622.4 1
  275.065 189704176 999
//

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