ACCESSION: MSBNK-Eawag_Additional_Specs-ET060405
RECORD_TITLE: FEN_246.1101_16.1; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-b39fe435c898d281fac2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.13
53.0385 C4H5+ 1 53.0386 -1.44
55.0542 C4H7+ 1 55.0542 0.06
57.0698 C4H9+ 1 57.0699 -1.34
60.0444 C2H6NO+ 1 60.0444 1
60.0805 C3H10N+ 1 60.0808 -3.92
67.0542 C5H7+ 1 67.0542 -0.25
70.0651 C4H8N+ 1 70.0651 -0.22
77.0385 C6H5+ 1 77.0386 -1.12
81.0699 C6H9+ 1 81.0699 0.41
95.0492 C6H7O+ 1 95.0491 0.3
105.0448 C6H5N2+ 1 105.0447 1.19
109.0448 C7H6F+ 1 109.0448 0.32
139.0352 C8H5F2+ 1 139.0354 -0.96
147.0352 C8H4FN2+ 1 147.0353 -0.43
159.0417 C8H6F3+ 1 159.0416 0.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
51.0229 885.8 5
53.0385 4078.7 23
55.0542 1840.5 10
57.0698 982.5 5
60.0444 9832.8 56
60.0805 1508.3 8
67.0542 901.8 5
70.0651 1318.9 7
77.0385 1134 6
81.0699 3072 17
95.0492 11929.5 68
105.0448 7610.7 43
109.0448 27425.4 156
139.0352 1936.2 11
147.0352 1515.4 8
159.0417 175079.4 999
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