ACCESSION: MSBNK-BAFG-CSL23111018627
RECORD_TITLE: Flutamide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000i-9000000000-738c5dcdbb9bb3dddf8d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  30.9974 0.1 21
  35.9988 0.3 63
  37.0067 1.6 340
  38.0025 0.7 148
  38.0144 0.9 191
  39.0224 4.7 999
  40.0066 0.2 42
  41.0158 0.2 42
  41.0388 1.2 255
  42.0362 0.1 21
  43.0162 0.1 21
  44.0113 0.1 21
  51.0023 0.1 21
  51.0215 0.4 85
  52.0085 0.3 63
  52.0162 0.2 42
  53.0115 0.3 63
  57.0118 0.4 85
  59.9993 0.1 21
  64.0315 0.1 21
  65.0398 0.2 42
  68.0033 0.3 63
  68.9943 0.2 42
  73.0054 0.4 85
  74.0145 1.2 255
  75.0034 0.4 85
  75.01 0.2 42
  75.024 0.2 42
  76.014 0.1 21
  83.0282 0.2 42
  89.0395 0.1 21
  92.0029 0.2 42
  93.0138 0.2 42
  99.006 0.4 85
//