ACCESSION: MSBNK-Eawag_Additional_Specs-ET060406
RECORD_TITLE: FEN_246.1101_16.1; 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 604
CH$NAME: FEN_246.1101_16.1
CH$NAME: N-desethyl-N-acetylfeniramine
CH$NAME: N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14F3NO
CH$EXACT_MASS: 245.1027
CH$SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)NC(C)=O
CH$IUPAC: InChI=1S/C12H14F3NO/c1-8(16-9(2)17)6-10-4-3-5-11(7-10)12(13,14)15/h3-5,7-8H,6H2,1-2H3,(H,16,17)
CH$LINK: CAS
40552-64-5
CH$LINK: PUBCHEM
CID:38514
CH$LINK: INCHIKEY
ZVKARXLKNIBGIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35298
CH$LINK: COMPTOX
DTXSID30891589
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 246.11
MS$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: splash10-0a4i-1900000000-c89f522bf9222a6c33a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.44
53.0386 C4H5+ 1 53.0386 0.44
55.0543 C4H7+ 1 55.0542 0.97
60.0444 C2H6NO+ 1 60.0444 -0.17
60.081 C3H10N+ 1 60.0808 2.9
67.0542 C5H7+ 1 67.0542 0.35
77.0387 C6H5+ 1 77.0386 2.12
81.0698 C6H9+ 1 81.0699 -0.58
91.0541 C7H7+ 1 91.0542 -1.72
95.0491 C6H7O+ 1 95.0491 -0.75
105.0446 C6H5N2+ 1 105.0447 -0.81
109.0449 C7H6F+ 1 109.0448 0.69
139.0355 C8H5F2+ 1 139.0354 1.13
147.0355 C8H4FN2+ 1 147.0353 1.21
159.0417 C8H6F3+ 1 159.0416 0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
51.023 1435 12
53.0386 4952 43
55.0543 1952.5 17
60.0444 5423.2 47
60.081 919.8 8
67.0542 1459.9 12
77.0387 1176.9 10
81.0698 832.1 7
91.0541 1015.7 8
95.0491 8556.1 75
105.0446 6924.3 61
109.0449 78247.9 690
139.0355 9680 85
147.0355 5652.9 49
159.0417 113174 999
//
