MassBank Record: ET180206



 SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180206
RECORD_TITLE: SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-0nti-9200000000-396615f49c24bc0d0695 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0021 C3HO+ 1 53.0022 -1.91 55.0543 C4H7+ 1 55.0542 0.79 56.0494 C3H6N+ 1 56.0495 -0.81 57.0699 C4H9+ 1 57.0699 0.23 58.0652 C3H8N+ 1 58.0651 0.59 60.0444 C2H6NO+ 1 60.0444 0.83 67.054 C5H7+ 1 67.0542 -2.93 70.0652 C4H8N+ 1 70.0651 0.63 72.0808 C4H10N+ 1 72.0808 -0.08 74.0601 C3H8NO+ 1 74.06 0.81 81.0699 C6H9+ 1 81.0699 0.29 84.0809 C5H10N+ 1 84.0808 1.48 86.0963 C5H12N+ 1 86.0964 -1.69 88.0757 C4H10NO+ 1 88.0757 0.22 95.0855 C7H11+ 1 95.0855 -0.49 98.0963 C6H12N+ 1 98.0964 -1.59 100.1121 C6H14N+ 1 100.1121 0.04 102.0914 C5H12NO+ 1 102.0913 0.88 114.0914 C6H12NO+ 1 114.0913 0.79 130.1227 C7H16NO+ 1 130.1226 0.23 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0021 4348.9 48 55.0543 1924 21 56.0494 4727.3 52 57.0699 2107.9 23 58.0652 54927.1 612 60.0444 89659.2 999 67.054 1788.7 19 70.0652 33341.1 371 72.0808 54770.8 610 74.0601 11993.3 133 81.0699 2128.3 23 84.0809 9936.4 110 86.0963 4388.6 48 88.0757 86446.5 963 95.0855 1626.6 18 98.0963 1372.7 15 100.1121 74203.8 826 102.0914 7483.2 83 114.0914 15421.1 171 130.1227 6937.3 77 //