ACCESSION: MSBNK-BAFG-CSL23111018614
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0006-9300000000-e9aabd592f9f4d1ec8e4
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.007 0.5 30
  38.002 0.7 42
  38.0151 0.5 30
  39.0222 4.7 288
  40.0073 0.2 12
  41.0381 16.3 999
  43.0536 12.6 772
  52.0025 0.3 18
  64.0327 0.2 12
  65.039 0.8 49
  74.0152 0.3 18
  75.0036 0.5 30
  75.0209 0.6 36
  76.0336 0.2 12
  77.0374 0.3 18
  80.0465 0.2 12
  81.0106 0.2 12
  83.0288 0.6 36
  84.0364 2 122
  88.0116 1.3 79
  91.0403 0.5 30
  91.0501 0.5 30
  92.0496 0.6 36
  94.0208 0.7 42
  94.0322 0.2 12
  95.0271 1.2 73
  100.0147 0.4 24
  101.0197 0.4 24
  111.0462 3.5 214
  113.0181 1 61
  114.0259 2.8 171
  115.0353 0.4 24
  115.0514 0.5 30
  120.0265 0.2 12
  123.0391 0.3 18
  125.0179 0.9 55
  133.0201 0.3 18
  133.0287 0.2 12
  140.029 1.4 85
  141.0199 0.3 18
  141.0246 0.2 12
  142.0458 3.8 232
  143.0088 0.6 36
  145.0263 0.3 18
  160.0366 0.9 55
  161.0425 0.3 18
//