ACCESSION: MSBNK-Eawag-EQ304906
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9300000000-baddfc022f14c3c16d7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.02
72.0443 C3H6NO+ 1 72.0444 -1.11
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.73
80.0495 C5H6N+ 1 80.0495 0.68
89.0385 C7H5+ 1 89.0386 -0.86
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.39
93.0572 C6H7N+ 1 93.0573 -0.54
95.0491 C6H7O+ 1 95.0491 -0.43
102.0464 C8H6+ 1 102.0464 -0.31
105.0447 C6H5N2+ 1 105.0447 -0.71
107.0604 C6H7N2+ 1 107.0604 0.61
111.0439 C6H7O2+ 1 111.0441 -0.95
117.0333 C8H5O+ 1 117.0335 -1.8
117.0571 C8H7N+ 1 117.0573 -1.37
119.0489 C8H7O+ 1 119.0491 -1.69
128.0493 C9H6N+ 1 128.0495 -1.53
141.0697 C11H9+ 1 141.0699 -1.39
146.0603 C9H8NO+ 1 146.06 1.71
152.062 C12H8+ 1 152.0621 -0.27
165.0699 C13H9+ 1 165.0699 -0.1
166.0778 C13H10+ 1 166.0777 0.59
167.0731 C12H9N+ 1 167.073 0.83
167.0858 C13H11+ 1 167.0855 1.75
192.0803 C14H10N+ 1 192.0808 -2.74
193.0885 C14H11N+ 1 193.0886 -0.42
195.081 C14H11O+ 1 195.0804 2.91
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0386 41866.9 999
66.0464 1271.2 30
72.0443 843.8 20
77.0385 825.2 19
79.0541 1005.3 23
80.0495 839.9 20
89.0385 5112.6 121
91.0542 5069.1 120
92.0494 26455.8 631
93.0572 37151.4 886
95.0491 12244.2 292
102.0464 6224.1 148
105.0447 1632.3 38
107.0604 5564.3 132
111.0439 1477.3 35
117.0333 1029.3 24
117.0571 1447.3 34
119.0489 2838.2 67
128.0493 3396.4 81
141.0697 903.5 21
146.0603 2914.4 69
152.062 8109.7 193
165.0699 6286.1 149
166.0778 1031.7 24
167.0731 1550.9 37
167.0858 1167.1 27
192.0803 990 23
193.0885 2653.3 63
195.081 1695.3 40
//
