ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 30 (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: splash10-014l-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
//
