ACCESSION: MSBNK-Eawag-EQ304903
RECORD_TITLE: Famoxadone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0007-7910000000-34d488489710fbf16ecc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
72.0444 C3H6NO+ 1 72.0444 -0.14
89.0709 C3H9N2O+ 1 89.0709 -0.67
91.0543 C7H7+ 1 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 -0.33
95.0489 C6H7O+ 1 95.0491 -2.12
102.0464 C8H6+ 1 102.0464 0.18
107.0604 C6H7N2+ 1 107.0604 0.24
133.0757 C8H9N2+ 1 133.076 -2.06
145.052 C9H7NO+ 1 145.0522 -1.62
146.0601 C9H8NO+ 1 146.06 0.61
152.0616 C12H8+ 1 152.0621 -3.17
161.0708 C9H9N2O+ 1 161.0709 -1.11
165.07 C13H9+ 1 165.0699 0.81
167.0856 C13H11+ 1 167.0855 0.26
168.0807 C12H10N+ 1 168.0808 -0.57
169.0885 C12H11N+ 1 169.0886 -0.83
193.0884 C14H11N+ 1 193.0886 -0.99
195.0805 C14H11O+ 1 195.0804 0.04
209.107 C14H13N2+ 1 209.1073 -1.6
210.0673 C14H10O2+ 1 210.0675 -1.29
210.1149 C14H14N2+ 1 210.1151 -1.24
224.0705 C14H10NO2+ 1 224.0706 -0.65
237.1027 C15H13N2O+ 1 237.1022 1.73
238.0858 C15H12NO2+ 1 238.0863 -2.08
286.1227 C20H16NO+ 1 286.1226 0.1
303.149 C20H19N2O+ 1 303.1492 -0.46
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0386 8077.9 185
72.0444 1063.6 24
89.0709 1102.7 25
91.0543 1009.8 23
92.0495 41169.5 943
93.0573 33429.6 766
95.0489 788 18
102.0464 881.6 20
107.0604 24195.9 554
133.0757 4032 92
145.052 1668.3 38
146.0601 14982.2 343
152.0616 864.1 19
161.0708 996.5 22
165.07 1490.5 34
167.0856 1204 27
168.0807 818.1 18
169.0885 1759.1 40
193.0884 7124.7 163
195.0805 43574.8 999
209.107 3481.7 79
210.0673 790.7 18
210.1149 1023.5 23
224.0705 4828.4 110
237.1027 1127.9 25
238.0858 3551.7 81
286.1227 1473.7 33
303.149 1706.1 39
//
