MassBank Record: ET070206



 FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET070206
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-014j-9700000000-86b11b04e83b962096e2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.89 70.0651 C4H8N+ 1 70.0651 0.06 73.0284 C3H5O2+ 1 73.0284 -0.35 81.07 C6H9+ 1 81.0699 1.03 88.0758 C4H10NO+ 1 88.0757 0.9 88.1121 C5H14N+ 1 88.1121 0.16 91.0543 C7H7+ 1 91.0542 1.14 98.0602 C5H8NO+ 1 98.06 1.32 99.0679 C5H9NO+ 1 99.0679 0.65 100.0755 C5H10NO+ 1 100.0757 -2.2 115.0543 C9H7+ 1 115.0542 0.72 117.07 C9H9+ 1 117.0699 0.71 145.0264 C7H4F3+ 1 145.026 3.23 183.0609 C13H8F+ 2 183.0605 2.49 186.1288 C10H17FNO+ 1 186.1289 -0.58 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 55.0179 2072.3 50 70.0651 5911.2 144 73.0284 3935.9 95 81.07 1598.8 38 88.0758 4045.5 98 88.1121 5302.4 129 91.0543 29399.5 716 98.0602 40717.4 992 99.0679 5770.8 140 100.0755 1047.1 25 115.0543 40971.9 999 117.07 27321.6 666 145.0264 6387.5 155 183.0609 7787 189 186.1288 887.4 21 //