MassBank Record: ET180204



 SPI_314.2691_15.4; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180204
RECORD_TITLE: SPI_314.2691_15.4; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 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$SPLASH: splash10-0f80-9800000000-01a74b9cc63bb2df900f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.36 56.0494 C3H6N+ 1 56.0495 -0.99 57.0698 C4H9+ 1 57.0699 -2.05 58.0652 C3H8N+ 1 58.0651 0.76 60.0444 C2H6NO+ 1 60.0444 0.66 67.0543 C5H7+ 1 67.0542 0.65 69.0701 C5H9+ 1 69.0699 3.09 70.0651 C4H8N+ 1 70.0651 0.06 72.0808 C4H10N+ 1 72.0808 0.06 74.0601 C3H8NO+ 1 74.06 1.21 81.0698 C6H9+ 1 81.0699 -0.58 84.0807 C5H10N+ 1 84.0808 -0.54 86.0598 C4H8NO+ 1 86.06 -2.56 86.0963 C5H12N+ 1 86.0964 -1.23 88.0757 C4H10NO+ 1 88.0757 0.34 95.0855 C7H11+ 1 95.0855 -0.18 98.0962 C6H12N+ 1 98.0964 -2.3 100.1121 C6H14N+ 1 100.1121 0.14 102.0914 C5H12NO+ 1 102.0913 0.09 114.0913 C6H12NO+ 1 114.0913 -0.18 118.0859 C5H12NO2+ 1 118.0863 -3.09 126.1278 C8H16N+ 1 126.1277 0.27 130.1227 C7H16NO+ 1 130.1226 0.46 142.1231 C8H16NO+ 1 142.1226 3.02 144.1384 C8H18NO+ 1 144.1383 0.62 160.1333 C8H18NO2+ 1 160.1332 0.65 162.1485 C8H20NO2+ 1 162.1489 -2.31 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 53.0022 1664.1 4 56.0494 1709.6 4 57.0698 5908 15 58.0652 33245.6 87 60.0444 79152.8 207 67.0543 1533.3 4 69.0701 1534.1 4 70.0651 53979.1 141 72.0808 45378.7 119 74.0601 9103.9 23 81.0698 2063.3 5 84.0807 5585.1 14 86.0598 1226.8 3 86.0963 8208.4 21 88.0757 380385.6 999 95.0855 2312 6 98.0962 1249.9 3 100.1121 214524.3 563 102.0914 39567.3 103 114.0913 24984.5 65 118.0859 1988.9 5 126.1278 1981.1 5 130.1227 240210 630 142.1231 1708 4 144.1384 12368.8 32 160.1333 33306.9 87 162.1485 896.8 2 //