ACCESSION: MSBNK-BAFG-CSL23111018626
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Flutamide
CH$COMPOUND_CLASS: Pharmaceutical
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$LINK: CAS 13311-84-7
CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.297 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 277.0795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000l-9000000000-519aef8655c6f42433f3
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  35.9992 0.2 40
  37.0071 1.2 244
  38.0029 0.5 101
  38.0143 1 203
  39.0103 0.1 20
  39.0224 4.9 999
  40.0059 0.1 20
  41.0248 0.1 20
  41.0386 3.7 754
  42.0324 0.1 20
  43.0166 0.1 20
  43.0543 0.5 101
  44.0109 0.1 20
  46.0061 0.1 20
  51.0028 0.1 20
  51.0074 0.1 20
  51.0205 0.1 20
  52.0161 0.2 40
  53.0117 0.4 81
  57.0133 0.3 61
  64.0312 0.3 61
  65.0376 0.4 81
  68.0069 0.1 20
  68.9933 0.1 20
  70.0164 0.1 20
  73.0057 0.2 40
  74.0143 1.2 244
  75.0039 0.8 163
  75.0214 0.6 122
  76.0256 0.2 40
  77.0375 0.2 40
  80.0036 0.1 20
  81.0153 0.2 40
  83.0293 0.7 142
  84.0378 0.3 61
  85.0063 0.1 20
  87.021 0.1 20
  88.0134 0.4 81
  89.0421 0.2 40
  93.0128 0.2 40
  94.0174 0.1 20
  95.029 0.4 81
  98.0125 0.1 20
  99.0018 0.3 61
  99.0127 0.2 40
  105.0113 0.1 20
  111.0502 0.2 40
  113.0191 0.1 20
  114.0359 0.1 20
//
