MassBank Record: ET180803



 SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180803
RECORD_TITLE: SPI_314.2691_12.0; 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 1808

CH$NAME: SPI_314.2691_12.0 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 11.9 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$SPLASH: splash10-0006-0900000000-5ead08e97234265d28f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.07 C4H9+ 1 57.0699 2.16 58.0651 C3H8N+ 1 58.0651 0.25 60.0807 C3H10N+ 1 60.0808 -0.93 67.0542 C5H7+ 1 67.0542 0.35 72.0808 C4H10N+ 1 72.0808 0.34 81.07 C6H9+ 1 81.0699 1.15 84.0808 C5H10N+ 1 84.0808 0.65 95.0855 C7H11+ 1 95.0855 -0.39 97.0649 C6H9O+ 1 97.0648 1.12 100.1121 C6H14N+ 1 100.1121 0.34 102.0916 C5H12NO+ 1 102.0913 2.74 126.1278 C8H16N+ 1 126.1277 0.51 144.1384 C8H18NO+ 1 144.1383 0.76 162.1489 C8H20NO2+ 1 162.1489 0.34 296.2584 C18H34NO2+ 1 296.2584 -0.15 314.2691 C18H36NO3+ 1 314.269 0.44 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 57.07 1440.4 1 58.0651 10093.6 11 60.0807 1436.9 1 67.0542 1787.4 1 72.0808 29086.8 32 81.07 4757.1 5 84.0808 2093.6 2 95.0855 1947.7 2 97.0649 1040.5 1 100.1121 329669.9 366 102.0916 6988 7 126.1278 13355.5 14 144.1384 898512.9 999 162.1489 7559.7 8 296.2584 12654.3 14 314.2691 9669.1 10 //