ACCESSION: MSBNK-Eawag_Additional_Specs-ET070203
RECORD_TITLE: FLU_410.1574_18.4; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-014i-4900000000-443ae085fcd2ab02dab6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0808 C3H10N+ 1 60.0808 0.4
70.065 C4H8N+ 1 70.0651 -1.94
73.0281 C3H5O2+ 1 73.0284 -4.46
81.0699 C6H9+ 1 81.0699 0.29
88.0758 C4H10NO+ 1 88.0757 1.13
88.1122 C5H14N+ 1 88.1121 1.3
91.0545 C7H7+ 1 91.0542 2.45
98.0601 C5H8NO+ 1 98.06 1.12
99.068 C5H9NO+ 1 99.0679 1.56
101.0233 C4H5O3+ 1 101.0233 -0.5
114.0555 C5H8NO2+ 1 114.055 4.78
115.0541 C9H7+ 1 115.0542 -1.36
117.07 C9H9+ 1 117.0699 0.88
118.078 C9H10+ 1 118.0777 2.44
127.0629 C6H9NO2+ 1 127.0628 1.18
176.1072 C11H14NO+ 1 176.107 1.25
183.0603 C13H8F+ 1 183.0605 -0.85
186.1285 C10H17FNO+ 2 186.1289 -1.77
245.0428 C11H8F3O3+ 1 245.042 3.33
251.0686 C14H10F3O+ 1 251.0678 3.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
60.0808 5128.1 41
70.065 5704.8 46
73.0281 909.6 7
81.0699 1247.3 10
88.0758 10942.5 88
88.1122 26716 216
91.0545 2094.5 17
98.0601 30813.3 250
99.068 9384.7 76
101.0233 10915.5 88
114.0555 1129.8 9
115.0541 9096 73
117.07 123047.4 999
118.078 1795 14
127.0629 41092.8 333
176.1072 6287.7 51
183.0603 1921.9 15
186.1285 1758.1 14
245.0428 960 7
251.0686 5136.6 41
//
