MassBank Record: ET070403



 FLU_352.1520_18.8; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET070403
RECORD_TITLE: FLU_352.1520_18.8; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 704

CH$NAME: FLU_352.1520_18.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C19H20F3NO2 CH$EXACT_MASS: 351.1446 CH$SMILES: N/A CH$IUPAC: N/A
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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units AC$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 18.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0598 MS$FOCUSED_ION: PRECURSOR_M/Z 352.1519 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$SPLASH: splash10-000f-6900000000-667e93a0182075dff70b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0808 C3H10N+ 1 60.0808 0.4 86.06 C4H8NO+ 1 86.06 0 97.0647 C6H9O+ 1 97.0648 -1.35 101.0596 C5H9O2+ 1 101.0597 -1.35 111.0807 C7H11O+ 1 111.0804 2.69 113.0597 C6H9O2+ 1 113.0597 -0.05 115.0748 C6H11O2+ 1 115.0754 -4.92 123.0802 C8H11O+ 1 123.0804 -2.2 125.0598 C7H9O2+ 1 125.0597 0.59 131.0699 CH10FN3O3+ 2 131.0701 -1.68 190.1226 C12H16NO+ 1 190.1226 -0.27 194.1158 C9H15F3N+ 1 194.1151 3.76 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 60.0808 1321.5 27 86.06 40155.4 850 97.0647 10376.1 219 101.0596 6577.5 139 111.0807 1611.6 34 113.0597 1483.8 31 115.0748 2195.4 46 123.0802 3389.8 71 125.0598 1648.3 34 131.0699 2531.1 53 190.1226 47192.8 999 194.1158 2726.2 57 //