MassBank Record: ET070202



 FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET070202
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-014l-3903000000-1af3b0292125da7d6042 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0807 C3H10N+ 1 60.0808 -0.93 88.0757 C4H10NO+ 1 88.0757 0.68 88.1121 C5H14N+ 1 88.1121 0.5 98.0603 C5H8NO+ 1 98.06 2.24 101.0235 C4H5O3+ 1 101.0233 1.78 114.055 C5H8NO2+ 1 114.055 0.57 117.07 C9H9+ 1 117.0699 0.8 127.0628 C6H9NO2+ 1 127.0628 0.24 144.0658 C6H10NO3+ 1 144.0655 2.09 176.1071 C11H14NO+ 1 176.107 0.51 230.1188 C11H17FNO3+ 2 230.1187 0.53 245.0432 C11H8F3O3+ 1 245.042 5 251.0679 C14H10F3O+ 2 251.0678 0.14 392.1471 C21H21F3NO3+ 1 392.1468 0.73 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 60.0807 4959.4 51 88.0757 9348.9 96 88.1121 21923.8 227 98.0603 15130.2 156 101.0235 7722.8 79 114.055 1696.3 17 117.07 96445.6 999 127.0628 13685.7 141 144.0658 16491.1 170 176.1071 3549.2 36 230.1188 4071.5 42 245.0432 5771.3 59 251.0679 4442.5 46 392.1471 52725.1 546 //