MassBank Record: ET180804



 SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180804
RECORD_TITLE: SPI_314.2691_12.0; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0udl-1900000000-8d28c02ffd37159e4efb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.1 57.0699 C4H9+ 1 57.0699 0.41 58.0652 C3H8N+ 1 58.0651 0.59 59.0492 C3H7O+ 1 59.0491 0.66 67.0542 C5H7+ 1 67.0542 0.35 72.0808 C4H10N+ 1 72.0808 0.48 81.07 C6H9+ 1 81.0699 1.27 84.0808 C5H10N+ 1 84.0808 0.05 86.0964 C5H12N+ 1 86.0964 -0.88 95.0851 C7H11+ 1 95.0855 -4.49 97.0647 C6H9O+ 1 97.0648 -0.63 100.1121 C6H14N+ 1 100.1121 0.54 102.0914 C5H12NO+ 1 102.0913 1.07 116.1072 C6H14NO+ 1 116.107 2.15 126.1279 C8H16N+ 1 126.1277 1.22 144.1384 C8H18NO+ 1 144.1383 0.76 162.1491 C8H20NO2+ 1 162.1489 1.26 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 56.0495 1891.7 3 57.0699 1967 3 58.0652 45307 79 59.0492 1079.5 1 67.0542 2158 3 72.0808 97584.2 171 81.07 5511.2 9 84.0808 16820.5 29 86.0964 4612.6 8 95.0851 1583.9 2 97.0647 1269.4 2 100.1121 567589.1 999 102.0914 20558.2 36 116.1072 1780.6 3 126.1279 20838.5 36 144.1384 447072.1 786 162.1491 3860.9 6 //