ACCESSION: MSBNK-Eawag-EQ304905
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-00kf-9400000000-2e06d9948d917075227b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 0.28
72.0444 C3H6NO+ 1 72.0444 0
77.0385 C6H5+ 1 77.0386 -0.6
80.0495 C5H6N+ 1 80.0495 0.05
89.0386 C7H5+ 1 89.0386 0.26
91.0543 C7H7+ 1 91.0542 0.37
92.0494 C6H6N+ 1 92.0495 -0.6
93.0572 C6H7N+ 1 93.0573 -0.76
95.049 C6H7O+ 1 95.0491 -0.96
102.0463 C8H6+ 1 102.0464 -0.9
105.0447 C6H5N2+ 1 105.0447 -0.23
107.0604 C6H7N2+ 1 107.0604 -0.04
111.044 C6H7O2+ 1 111.0441 -0.59
117.0334 C8H5O+ 1 117.0335 -0.61
117.0572 C8H7N+ 1 117.0573 -1.12
119.0492 C8H7O+ 1 119.0491 0.83
128.0495 C9H6N+ 1 128.0495 0.5
141.0699 C11H9+ 1 141.0699 -0.05
146.0602 C9H8NO+ 1 146.06 1.3
152.0621 C12H8+ 1 152.0621 0.38
165.0697 C13H9+ 1 165.0699 -1.13
166.0779 C13H10+ 1 166.0777 1.01
167.0725 C12H9N+ 1 167.073 -2.46
167.0852 C13H11+ 1 167.0855 -1.84
168.0803 C12H10N+ 1 168.0808 -2.65
192.0806 C14H10N+ 1 192.0808 -0.91
193.0884 C14H11N+ 1 193.0886 -0.99
195.0805 C14H11O+ 1 195.0804 0.2
210.1151 C14H14N2+ 1 210.1151 -0.28
224.0705 C14H10NO2+ 1 224.0706 -0.51
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0386 33332.7 884
66.0464 789.9 20
72.0444 898.6 23
77.0385 808.9 21
80.0495 1093.4 29
89.0386 6107.6 162
91.0543 1274.2 33
92.0494 37454.1 994
93.0572 37635 999
95.049 7664.8 203
102.0463 4550.3 120
105.0447 993 26
107.0604 12124.7 321
111.044 3372.4 89
117.0334 1192.7 31
117.0572 1369.6 36
119.0492 1488.1 39
128.0495 2172.8 57
141.0699 1420.3 37
146.0602 8128 215
152.0621 5228 138
165.0697 5275.6 140
166.0779 979.9 26
167.0725 1112.9 29
167.0852 1412.9 37
168.0803 1198.1 31
192.0806 1308.3 34
193.0884 3342.7 88
195.0805 12773.7 339
210.1151 1162 30
224.0705 1441.1 38
//
