ACCESSION: MSBNK-BAFG-CSL23111018616
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-000l-9000000000-49d3026f64bd019c5ec2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  36.0001 0.4 81
  37.0072 1 203
  38.0032 0.6 122
  38.0152 0.7 142
  39.0223 4.9 999
  40.0041 0.1 20
  41.0272 0.3 61
  41.0382 4.3 876
  43.0534 1.3 265
  44.0113 0.1 20
  46.0062 0.2 40
  51.0039 0.2 40
  51.0236 0.1 20
  52.0059 0.2 40
  52.0177 0.3 61
  53.0124 0.3 61
  57.0111 0.2 40
  57.0162 0.1 20
  64.0316 0.4 81
  65.0384 0.5 101
  68.9926 0.1 20
  70.0094 0.1 20
  73.0076 0.1 20
  74.0148 1 203
  75.0021 0.8 163
  75.0212 0.8 163
  76.0164 0.1 20
  77.0426 0.2 40
  80.0099 0.2 40
  80.0469 0.1 20
  81.0117 0.2 40
  83.0276 0.7 142
  84.0372 0.3 61
  85.0312 0.1 20
  88.0114 0.4 81
  89.0401 0.1 20
  91.0418 0.1 20
  92.0035 0.1 20
  92.048 0.1 20
  93.0124 0.2 40
  94.0161 0.2 40
  95.0281 0.5 101
  96.0242 0.1 20
  99.0028 0.5 101
  101.0201 0.1 20
  102.0428 0.1 20
  111.0472 0.2 40
  113.0204 0.2 40
  114.0269 0.1 20
  115.0602 0.3 61
  120.02 0.1 20
  120.0369 0.3 61
  122.0107 0.1 20
  125.0187 0.3 61
  141.0245 0.1 20
//