ACCESSION: MSBNK-BAFG-CSL23111018620
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-9000000000-6c4e28f455ae4d6f3f8e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  30.9972 0.2 47
  35.9994 0.2 47
  37.0062 0.9 214
  38.0022 0.5 118
  38.0139 1.2 285
  39.0221 4.2 999
  40.0055 0.1 23
  41.0139 0.1 23
  41.0383 2.8 666
  42.0331 0.1 23
  43.0555 0.1 23
  44.0149 0.1 23
  51.0021 0.1 23
  51.0216 0.4 95
  52.0055 0.1 23
  52.0192 0.1 23
  53.0137 0.2 47
  57.0125 0.4 95
  65.0377 0.1 23
  68.0046 0.2 47
  68.9978 0.2 47
  73.0059 0.1 23
  74.0138 1.2 285
  75.0042 0.8 190
  75.0206 0.5 118
  76.0164 0.1 23
  83.0268 0.7 166
  85.0076 0.3 71
  87.0223 0.2 47
  88.0116 0.2 47
  89.0395 0.1 23
  92.9942 0.1 23
  93.0118 0.1 23
  95.0282 0.4 95
  98.0126 0.1 23
  99.0036 0.3 71
  105.007 0.1 23
  125.0138 0.1 23
  125.0185 0.2 47
//