MassBank Record: ET070203



 FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET070203
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 702

CH$NAME: FLU_410.1574_18.4 CH$NAME: Fluoxetine Succinamic Acid CH$NAME: 4-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C21H22F3NO4 CH$EXACT_MASS: 409.1501 CH$SMILES: CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C(=O)CCC(O)=O CH$IUPAC: InChI=1S/C21H22F3NO4/c1-25(19(26)11-12-20(27)28)14-13-18(15-5-3-2-4-6-15)29-17-9-7-16(8-10-17)21(22,23)24/h2-10,18H,11-14H2,1H3,(H,27,28) CH$LINK: CAS 1026723-45-4 CH$LINK: PUBCHEM CID:10525558 CH$LINK: INCHIKEY SAIPSZMZTANCFE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8700954
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 410.1574 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-014i-4900000000-443ae085fcd2ab02dab6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0808 C3H10N+ 1 60.0808 0.4 70.065 C4H8N+ 1 70.0651 -1.94 73.0281 C3H5O2+ 1 73.0284 -4.46 81.0699 C6H9+ 1 81.0699 0.29 88.0758 C4H10NO+ 1 88.0757 1.13 88.1122 C5H14N+ 1 88.1121 1.3 91.0545 C7H7+ 1 91.0542 2.45 98.0601 C5H8NO+ 1 98.06 1.12 99.068 C5H9NO+ 1 99.0679 1.56 101.0233 C4H5O3+ 1 101.0233 -0.5 114.0555 C5H8NO2+ 1 114.055 4.78 115.0541 C9H7+ 1 115.0542 -1.36 117.07 C9H9+ 1 117.0699 0.88 118.078 C9H10+ 1 118.0777 2.44 127.0629 C6H9NO2+ 1 127.0628 1.18 176.1072 C11H14NO+ 1 176.107 1.25 183.0603 C13H8F+ 1 183.0605 -0.85 186.1285 C10H17FNO+ 2 186.1289 -1.77 245.0428 C11H8F3O3+ 1 245.042 3.33 251.0686 C14H10F3O+ 1 251.0678 3.24 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 60.0808 5128.1 41 70.065 5704.8 46 73.0281 909.6 7 81.0699 1247.3 10 88.0758 10942.5 88 88.1122 26716 216 91.0545 2094.5 17 98.0601 30813.3 250 99.068 9384.7 76 101.0233 10915.5 88 114.0555 1129.8 9 115.0541 9096 73 117.07 123047.4 999 118.078 1795 14 127.0629 41092.8 333 176.1072 6287.7 51 183.0603 1921.9 15 186.1285 1758.1 14 245.0428 960 7 251.0686 5136.6 41 //