ACCESSION: MSBNK-Eawag-EQ304901
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3049

CH$NAME: Famoxadone
CH$NAME: 3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₈N₂O₄
CH$EXACT_MASS: 374.12666
CH$SMILES: O=C2OC(C(=O)N2Nc1ccccc1)(c4ccc(Oc3ccccc3)cc4)C
CH$IUPAC: InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
CH$LINK: CAS 131807-57-3
CH$LINK: PUBCHEM CID:213032
CH$LINK: INCHIKEY PCCSBWNGDMYFCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184727
CH$LINK: COMPTOX DTXSID8034588

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.144
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-001r-1359000000-e2a09fcd0f8a8b943d67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0708 C3H9N2O+ 1 89.0709 -2.13
  92.0493 C6H6N+ 1 92.0495 -1.58
  93.0573 C6H7N+ 1 93.0573 -0.44
  107.0604 C6H7N2+ 1 107.0604 0.24
  146.0603 C9H8NO+ 1 146.06 1.5
  161.0709 C9H9N2O+ 1 161.0709 -0.49
  193.089 C14H11N+ 1 193.0886 2.12
  195.0805 C14H11O+ 1 195.0804 0.2
  197.0957 C14H13O+ 1 197.0961 -1.94
  210.1151 C14H14N2+ 1 210.1151 -0.24
  237.1023 C15H13N2O+ 1 237.1022 0.17
  238.0857 C15H12NO2+ 1 238.0863 -2.46
  238.11 C15H14N2O+ 1 238.1101 -0.23
  239.0942 C15H13NO2+ 1 239.0941 0.42
  286.123 C20H16NO+ 1 286.1226 1.08
  303.1496 C20H19N2O+ 1 303.1492 1.45
  331.1441 C21H19N2O2+ 1 331.1441 -0.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  89.0708 1738.8 18
  92.0493 3104.3 33
  93.0573 7742.4 82
  107.0604 14238.7 151
  146.0603 1483.9 15
  161.0709 4978 52
  193.089 2052.2 21
  195.0805 18498.9 196
  197.0957 2831.4 30
  210.1151 1557.8 16
  237.1023 14019.7 149
  238.0857 5073.9 54
  238.11 18601.4 197
  239.0942 12993.4 138
  286.123 10836.4 115
  303.1496 7996.6 85
  331.1441 93854.1 999
//