MassBank Record: ET180202



 SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180202
RECORD_TITLE: SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 30; 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 1802

CH$NAME: SPI_314.2691_15.4 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H35NO3 CH$EXACT_MASS: 313.2617 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 15.2 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 314.269 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$SPLASH: splash10-03di-0903000000-1f6e4e9bcb1dec675a2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.64 58.0652 C3H8N+ 1 58.0651 0.59 60.0444 C2H6NO+ 1 60.0444 0.16 60.0806 C3H10N+ 1 60.0808 -2.26 70.0653 C4H8N+ 1 70.0651 2.77 72.0808 C4H10N+ 1 72.0808 -0.08 84.0807 C5H10N+ 1 84.0808 -0.66 86.0965 C5H12N+ 1 86.0964 0.63 88.0757 C4H10NO+ 1 88.0757 0.11 98.0965 C6H12N+ 1 98.0964 0.25 100.1121 C6H14N+ 1 100.1121 0.14 102.0915 C5H12NO+ 1 102.0913 1.56 126.1277 C8H16N+ 1 126.1277 -0.52 130.1227 C7H16NO+ 1 130.1226 0.69 142.1227 C8H16NO+ 1 142.1226 0.7 144.1384 C8H18NO+ 1 144.1383 0.76 160.1333 C8H18NO2+ 1 160.1332 0.72 229.1798 C13H25O3+ 1 229.1798 -0.27 314.269 C18H36NO3+ 1 314.269 0.25 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 57.0698 1418.5 1 58.0652 1570.3 2 60.0444 2413.6 3 60.0806 1994.2 2 70.0653 1686.2 2 72.0808 4106.1 5 84.0807 5156.3 6 86.0965 1351.2 1 88.0757 56745.5 72 98.0965 7575.8 9 100.1121 88802.9 113 102.0915 7604.7 9 126.1277 7056 9 130.1227 414524.6 530 142.1227 30447.5 38 144.1384 64003.1 81 160.1333 780421.9 999 229.1798 1779.7 2 314.269 478370.9 612 //