MassBank Record: ET070204



 FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET070204
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-014j-6900000000-9b117eb2b0ec50d5de4e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 1.98 60.0808 C3H10N+ 1 60.0808 -0.26 70.0651 C4H8N+ 1 70.0651 -0.65 73.0285 C3H5O2+ 1 73.0284 1.02 81.0697 C6H9+ 1 81.0699 -2.3 88.0756 C4H10NO+ 1 88.0757 -1.14 88.1121 C5H14N+ 1 88.1121 0.61 91.0543 C7H7+ 1 91.0542 0.81 98.0601 C5H8NO+ 1 98.06 1.02 99.0679 C5H9NO+ 1 99.0679 0.65 100.0754 C5H10NO+ 1 100.0757 -2.5 101.0234 C4H5O3+ 1 101.0233 0.69 115.0544 C9H7+ 1 115.0542 1.33 117.07 C9H9+ 1 117.0699 0.88 118.078 C9H10+ 1 118.0777 2.53 127.0628 C6H9NO2+ 1 127.0628 0.24 176.1069 C11H14NO+ 1 176.107 -0.34 183.0606 C13H8F+ 1 183.0605 0.52 186.1276 C13H16N+ 1 186.1277 -0.78 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 55.0179 2228.2 27 60.0808 1913.4 23 70.0651 6916.3 86 73.0285 1015.1 12 81.0697 1146.7 14 88.0756 8283.4 103 88.1121 13893.5 174 91.0543 8484.2 106 98.0601 37726 472 99.0679 23054.1 288 100.0754 1308.4 16 101.0234 7340.7 91 115.0544 18486.7 231 117.07 79710.7 999 118.078 1389.8 17 127.0628 19161 240 176.1069 4349.2 54 183.0606 6733.5 84 186.1276 1128.1 14 //