MassBank Record: ET180603



 SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180603
RECORD_TITLE: SPI_328.2485_15.0; 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, 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 1806

CH$NAME: SPI_328.2485_15.0 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H33NO4 CH$EXACT_MASS: 327.2410 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 14.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 328.2482 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$SPLASH: splash10-00di-0900000000-81cc5ae38971889381f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.07 C4H9+ 1 57.0699 1.63 58.0652 C3H8N+ 1 58.0651 1.28 72.0806 C4H10N+ 1 72.0808 -2.3 73.0281 C3H5O2+ 1 73.0284 -4.05 83.0856 C6H11+ 1 83.0855 0.4 84.0809 C5H10N+ 1 84.0808 1.95 86.0599 C4H8NO+ 1 86.06 -1.51 86.0965 C5H12N+ 1 86.0964 0.51 88.0757 C4H10NO+ 1 88.0757 0 100.112 C6H14N+ 1 100.1121 -0.66 102.0548 C4H8NO2+ 1 102.055 -1.13 114.0915 C6H12NO+ 1 114.0913 1.31 130.0863 C6H12NO2+ 1 130.0863 0.27 132.1016 C6H14NO2+ 1 132.1019 -2.23 144.1021 C7H14NO2+ 1 144.1019 1.63 144.1385 C8H18NO+ 1 144.1383 1.18 156.1019 C8H14NO2+ 1 156.1019 -0.35 174.1125 C8H16NO3+ 1 174.1125 0.4 190.1067 C8H16NO4+ 1 190.1074 -3.76 268.2279 C16H30NO2+ 1 268.2271 3.04 328.2487 C18H34NO4+ 1 328.2482 1.51 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 57.07 1601.2 2 58.0652 5832.4 8 72.0806 5613.7 7 73.0281 1170.9 1 83.0856 2410.5 3 84.0809 1084.9 1 86.0599 2032.6 2 86.0965 993.7 1 88.0757 46466.1 63 100.112 2098.2 2 102.0548 1537.4 2 114.0915 35834 49 130.0863 307314.9 422 132.1016 1845.9 2 144.1021 3955.6 5 144.1385 5252.8 7 156.1019 4644.6 6 174.1125 727409.3 999 190.1067 1476.6 2 268.2279 1800.5 2 328.2487 1290.6 1 //