ACCESSION: MSBNK-Eawag_Additional_Specs-ET060403
RECORD_TITLE: FEN_246.1101_16.1; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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-ae42c7ddccf344925b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.01
55.0541 C4H7+ 1 55.0542 -1.39
57.07 C4H9+ 1 57.0699 2.34
60.0444 C2H6NO+ 1 60.0444 1
60.0807 C3H10N+ 1 60.0808 -1.93
88.0754 C4H10NO+ 1 88.0757 -3.3
95.0491 C6H7O+ 1 95.0491 -0.33
95.0859 C7H11+ 1 95.0855 4.35
105.0447 C6H5N2+ 1 105.0447 -0.42
109.101 C8H13+ 1 109.1012 -1.8
123.1167 C9H15+ 1 123.1168 -1.27
141.0005 C9FN+ 1 141.0009 -3.25
159.0417 C8H6F3+ 1 159.0416 0.68
167.0664 C10H9F2+ 1 167.0667 -1.63
187.073 C10H10F3+ 1 187.0729 0.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
53.0385 1238.2 6
55.0541 862.6 4
57.07 1076.6 5
60.0444 16305.6 79
60.0807 1367.8 6
88.0754 833.8 4
95.0491 6156.3 29
95.0859 835 4
105.0447 5226.8 25
109.101 1501.8 7
123.1167 1200.1 5
141.0005 10214.5 49
159.0417 205687.3 999
167.0664 1023.6 4
187.073 3834.5 18
//
