MassBank Record: ET070205



 FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET070205
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-014j-9800000000-3ad410e5b61dfc77b543 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.34 60.0807 C3H10N+ 1 60.0808 -0.59 70.0651 C4H8N+ 1 70.0651 -0.51 73.0285 C3H5O2+ 1 73.0284 0.74 88.0758 C4H10NO+ 1 88.0757 1.02 88.1121 C5H14N+ 1 88.1121 0.5 91.0543 C7H7+ 1 91.0542 0.37 98.0601 C5H8NO+ 1 98.06 0.81 99.0678 C5H9NO+ 1 99.0679 -0.36 101.0234 C4H5O3+ 1 101.0233 0.59 115.0543 C9H7+ 1 115.0542 0.72 117.07 C9H9+ 1 117.0699 0.8 127.0631 C6H9NO2+ 1 127.0628 2.75 145.026 C7H4F3+ 1 145.026 0.27 176.1076 C11H14NO+ 2 176.107 3.29 183.0607 C13H8F+ 1 183.0605 1.07 186.128 C13H16N+ 2 186.1277 1.26 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.0179 3262.8 58 60.0807 4184.9 74 70.0651 8801.2 157 73.0285 3827.1 68 88.0758 5225.3 93 88.1121 12874 230 91.0543 20880 373 98.0601 47172.5 844 99.0678 17434.7 312 101.0234 3657.7 65 115.0543 38161 683 117.07 55781.5 999 127.0631 5004.9 89 145.026 3296.5 59 176.1076 2165.5 38 183.0607 8114.3 145 186.128 1500.5 26 //