ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 90 (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: splash10-014j-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
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