ACCESSION: MSBNK-Eawag_Additional_Specs-ET060404
RECORD_TITLE: FEN_246.1101_16.1; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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-1900000000-48a17131bca596199ae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
55.0542 C4H7+ 1 55.0542 -1.21
57.0699 C4H9+ 1 57.0699 0.58
60.0444 C2H6NO+ 1 60.0444 0.5
60.0808 C3H10N+ 1 60.0808 -0.1
70.0654 C4H8N+ 1 70.0651 4.2
88.0757 C4H10NO+ 1 88.0757 0.56
91.054 C7H7+ 1 91.0542 -2.38
95.0491 C6H7O+ 1 95.0491 -0.12
95.086 C7H11+ 1 95.0855 4.66
105.045 C6H5N2+ 1 105.0447 2.62
109.045 C7H6F+ 1 109.0448 1.79
109.1015 C8H13+ 1 109.1012 2.6
123.117 C9H15+ 1 123.1168 1.32
141.0007 C9FN+ 1 141.0009 -1.83
159.0418 C8H6F3+ 1 159.0416 0.87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0385 4860.6 24
55.0542 1449.8 7
57.0699 1616.4 8
60.0444 11679.4 59
60.0808 1172.4 6
70.0654 1178.4 6
88.0757 933.7 4
91.054 967.4 4
95.0491 10782 55
95.086 1104.8 5
105.045 6529 33
109.045 3503.8 17
109.1015 1577 8
123.117 815.9 4
141.0007 1861.1 9
159.0418 194907.8 999
//
