MassBank Record: ET180604



 SPI_328.2485_15.0; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET180604
RECORD_TITLE: SPI_328.2485_15.0; 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 1806

CH$NAME: SPI_328.2485_15.0 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H33NO4 CH$EXACT_MASS: 327.2410 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 14.7 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 328.2482 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$SPLASH: splash10-0089-3900000000-ffe497c4c281ec28ba08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.26 58.0651 C3H8N+ 1 58.0651 0.25 60.0808 C3H10N+ 1 60.0808 0.4 67.0541 C5H7+ 1 67.0542 -2.63 72.0808 C4H10N+ 1 72.0808 -0.08 73.0282 C3H5O2+ 1 73.0284 -2.13 81.0701 C6H9+ 1 81.0699 3.12 83.0856 C6H11+ 1 83.0855 0.4 84.0443 C4H6NO+ 1 84.0444 -1.07 84.0809 C5H10N+ 1 84.0808 1.36 86.0601 C4H8NO+ 1 86.06 1.04 86.0964 C5H12N+ 1 86.0964 -0.3 88.0757 C4H10NO+ 1 88.0757 0.22 100.1118 C6H14N+ 1 100.1121 -2.66 102.0913 C5H12NO+ 1 102.0913 -0.1 114.0914 C6H12NO+ 1 114.0913 0.26 130.0863 C6H12NO2+ 1 130.0863 0.27 132.1019 C6H14NO2+ 1 132.1019 -0.11 144.1016 C7H14NO2+ 1 144.1019 -2.05 144.1382 C8H18NO+ 1 144.1383 -0.84 156.1018 C8H14NO2+ 1 156.1019 -0.67 174.1125 C8H16NO3+ 1 174.1125 0.35 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 56.0495 1103.3 2 58.0651 27592.1 64 60.0808 1865.1 4 67.0541 921.5 2 72.0808 13856.2 32 73.0282 8229.5 19 81.0701 1148.1 2 83.0856 2101 4 84.0443 5327.1 12 84.0809 11184.4 25 86.0601 4963.8 11 86.0964 2006.5 4 88.0757 183044 425 100.1118 5784.9 13 102.0913 1833.1 4 114.0914 32973.3 76 130.0863 429818.3 999 132.1019 2355.3 5 144.1016 1880.5 4 144.1382 1842.4 4 156.1018 6526.5 15 174.1125 297437.3 691 //