ACCESSION: MSBNK-Eawag_Additional_Specs-ET070204
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-6900000000-9b117eb2b0ec50d5de4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.98
60.0808 C3H10N+ 1 60.0808 -0.26
70.0651 C4H8N+ 1 70.0651 -0.65
73.0285 C3H5O2+ 1 73.0284 1.02
81.0697 C6H9+ 1 81.0699 -2.3
88.0756 C4H10NO+ 1 88.0757 -1.14
88.1121 C5H14N+ 1 88.1121 0.61
91.0543 C7H7+ 1 91.0542 0.81
98.0601 C5H8NO+ 1 98.06 1.02
99.0679 C5H9NO+ 1 99.0679 0.65
100.0754 C5H10NO+ 1 100.0757 -2.5
101.0234 C4H5O3+ 1 101.0233 0.69
115.0544 C9H7+ 1 115.0542 1.33
117.07 C9H9+ 1 117.0699 0.88
118.078 C9H10+ 1 118.0777 2.53
127.0628 C6H9NO2+ 1 127.0628 0.24
176.1069 C11H14NO+ 1 176.107 -0.34
183.0606 C13H8F+ 1 183.0605 0.52
186.1276 C13H16N+ 1 186.1277 -0.78
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0179 2228.2 27
60.0808 1913.4 23
70.0651 6916.3 86
73.0285 1015.1 12
81.0697 1146.7 14
88.0756 8283.4 103
88.1121 13893.5 174
91.0543 8484.2 106
98.0601 37726 472
99.0679 23054.1 288
100.0754 1308.4 16
101.0234 7340.7 91
115.0544 18486.7 231
117.07 79710.7 999
118.078 1389.8 17
127.0628 19161 240
176.1069 4349.2 54
183.0606 6733.5 84
186.1276 1128.1 14
//
