ACCESSION: MSBNK-Eawag-EQ304902
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-052p-4930000000-d83ed9f1436e9f0c8405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0709 C3H9N2O+ 1 89.0709 -0.44
92.0494 C6H6N+ 1 92.0495 -0.28
93.0572 C6H7N+ 1 93.0573 -0.54
107.0604 C6H7N2+ 1 107.0604 0.14
133.076 C8H9N2+ 1 133.076 -0.19
145.052 C9H7NO+ 1 145.0522 -1.76
146.06 C9H8NO+ 1 146.06 -0.21
161.0707 C9H9N2O+ 1 161.0709 -1.55
169.0884 C12H11N+ 1 169.0886 -1.31
193.0889 C14H11N+ 1 193.0886 1.55
195.0805 C14H11O+ 1 195.0804 0.2
197.0955 C14H13O+ 1 197.0961 -2.8
209.1075 C14H13N2+ 1 209.1073 0.6
210.1148 C14H14N2+ 1 210.1151 -1.81
224.0701 C14H10NO2+ 1 224.0706 -2.48
237.1022 C15H13N2O+ 1 237.1022 -0.08
238.0865 C15H12NO2+ 1 238.0863 1.07
238.1099 C15H14N2O+ 1 238.1101 -0.56
239.0942 C15H13NO2+ 1 239.0941 0.38
286.1229 C20H16NO+ 1 286.1226 1.01
303.1494 C20H19N2O+ 1 303.1492 0.73
331.1439 C21H19N2O2+ 1 331.1441 -0.53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
89.0709 2956.7 67
92.0494 29506.4 670
93.0572 20904.5 474
107.0604 29678.1 674
133.076 2954.6 67
145.052 1752.1 39
146.06 13429.6 305
161.0707 3959.4 89
169.0884 1613.4 36
193.0889 7619.2 173
195.0805 43966.9 999
197.0955 1688.5 38
209.1075 1768.5 40
210.1148 1045.3 23
224.0701 2859.1 64
237.1022 3049.6 69
238.0865 5370.4 122
238.1099 10852 246
239.0942 14962.6 339
286.1229 5721 129
303.1494 6842 155
331.1439 1252.6 28
//
