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MassBank Record: MSBNK-Eawag-EQ304904

Famoxadone; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ304904
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0007-9800000000-9d90c1cc1202da296de5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.67
  72.0443 C3H6NO+ 1 72.0444 -0.84
  79.054 C6H7+ 1 79.0542 -2.87
  89.0385 C7H5+ 1 89.0386 -0.97
  91.0542 C7H7+ 1 91.0542 -0.51
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0573 C6H7N+ 1 93.0573 -0.33
  95.049 C6H7O+ 1 95.0491 -0.96
  102.0465 C8H6+ 1 102.0464 1.06
  107.0604 C6H7N2+ 1 107.0604 0.24
  111.044 C6H7O2+ 1 111.0441 -0.32
  117.0573 C8H7N+ 1 117.0573 0.34
  133.076 C8H9N2+ 1 133.076 -0.26
  146.06 C9H8NO+ 1 146.06 0.07
  152.0621 C12H8+ 1 152.0621 0.05
  165.0697 C13H9+ 1 165.0699 -0.77
  167.0854 C13H11+ 1 167.0855 -0.58
  168.0808 C12H10N+ 1 168.0808 0.44
  169.0884 C12H11N+ 1 169.0886 -1.36
  192.0803 C14H10N+ 1 192.0808 -2.58
  193.0887 C14H11N+ 1 193.0886 0.36
  195.0805 C14H11O+ 1 195.0804 0.2
  209.1074 C14H13N2+ 1 209.1073 0.5
  210.0677 C14H10O2+ 1 210.0675 0.85
  210.1154 C14H14N2+ 1 210.1151 1.29
  224.0704 C14H10NO2+ 1 224.0706 -0.83
  238.0868 C15H12NO2+ 1 238.0863 2.25
  286.1239 C20H16NO+ 1 286.1226 4.3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0386 17430.3 358
  72.0443 828.6 17
  79.054 848.2 17
  89.0385 1775.5 36
  91.0542 760.5 15
  92.0495 48564.5 999
  93.0573 30160.2 620
  95.049 3316.9 68
  102.0465 1804.8 37
  107.0604 17728.9 364
  111.044 2912.8 59
  117.0573 1744.5 35
  133.076 2862.4 58
  146.06 14543.5 299
  152.0621 4104.5 84
  165.0697 2934.1 60
  167.0854 4688.6 96
  168.0808 1096.1 22
  169.0884 1114.7 22
  192.0803 1100 22
  193.0887 6744.8 138
  195.0805 30686.7 631
  209.1074 1436.3 29
  210.0677 870.5 17
  210.1154 1004.8 20
  224.0704 3054.3 62
  238.0868 1323 27
  286.1239 844.3 17
//

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