MassBank Record: ET060005



 FEN_232.1308_12.4; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET060005
RECORD_TITLE: FEN_232.1308_12.4; LC-ESI-QFT; MS2; CE: 15-90; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 600

CH$NAME: FEN_232.1308_12.4 CH$NAME: Feniramine (Fenfluramine) CH$NAME: N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C12H16F3N CH$EXACT_MASS: 231.1235 CH$SMILES: CCNC(C)CC1=CC=CC(=C1)C(F)(F)F CH$IUPAC: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 CH$LINK: CAS 458-24-2 CH$LINK: CHEBI 5000 CH$LINK: KEGG D07945 CH$LINK: PUBCHEM CID:3337 CH$LINK: INCHIKEY DBGIVFWFUFKIQN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3220
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 12.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1307 MS$FOCUSED_ION: PRECURSOR_M/Z 232.1308 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$SPLASH: splash10-0a4i-0900000000-7d7a0ce1b53c5f8aca3e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0291 C5H4F+ 1 83.0292 -0.3 89.0383 C7H5+ 1 89.0386 -3.22 90.0463 C7H6+ 1 90.0464 -1.46 99.0229 C8H3+ 1 99.0229 -0.07 109.0447 C7H6F+ 1 109.0448 -1.24 119.0288 C8H4F+ 1 119.0292 -2.73 133.0259 C6H4F3+ 1 133.026 -0.54 137.0393 C3H5F2N3O+ 2 137.0395 -1.31 139.0351 C8H5F2+ 1 139.0354 -1.82 147.0351 C8H4FN2+ 1 147.0353 -1.24 147.0602 C10H8F+ 1 147.0605 -2.01 159.0415 C8H6F3+ 1 159.0416 -0.45 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 83.0291 493932.5 7 89.0383 389585.4 5 90.0463 352259.6 5 99.0229 295173.3 4 109.0447 36823264 552 119.0288 606127.9 9 133.0259 191541 2 137.0393 602687.5 9 139.0351 3995397.2 59 147.0351 2714386.8 40 147.0602 172052.2 2 159.0415 66625580 999 //