ACCESSION: MSBNK-Eawag_Additional_Specs-ET070201
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 15; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID40441271

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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$SPLASH: splash10-0007-2593000000-f578e7d6e2043744efdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0809 C3H10N+ 1 60.0808 2.23
  88.0757 C4H10NO+ 1 88.0757 -0.12
  88.1121 C5H14N+ 1 88.1121 0.84
  101.0233 C4H5O3+ 1 101.0233 0.19
  117.0702 C9H9+ 1 117.0699 2.59
  144.0657 C6H10NO3+ 1 144.0655 1.25
  230.1179 C11H17FNO3+ 2 230.1187 -3.6
  392.1473 C21H21F3NO3+ 1 392.1468 1.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.0809 3345.6 22
  88.0757 12709.2 83
  88.1121 28248.3 185
  101.0233 1563.1 10
  117.0702 6008.1 39
  144.0657 94698 623
  230.1179 4979.4 32
  248.1283 151751.2969 999
  392.1473 58181.9 383
//