MassBank Record: ET180001



 SPI_298.2741_15.1; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET180001
RECORD_TITLE: SPI_298.2741_15.1; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1800

CH$NAME: SPI_298.2741_15.1 CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C18H35NO2 CH$EXACT_MASS: 297.2668 CH$SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: CHEBI 9242 CH$LINK: KEGG C11124 CH$LINK: PUBCHEM CID:86160 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77719
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$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 15.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2744 MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741 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$SPLASH: splash10-0006-0900000000-2a18ea916768d7d381c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.081 C4H10N+ 1 72.0808 3.11 83.0858 C6H11+ 1 83.0855 2.81 84.081 C5H10N+ 1 84.0808 2.31 86.0965 C5H12N+ 1 86.0964 0.98 100.1122 C6H14N+ 1 100.1121 0.94 102.0913 C5H12NO+ 1 102.0913 -0.2 116.1068 C6H14NO+ 1 116.107 -1.21 126.1277 C8H16N+ 1 126.1277 -0.44 144.1386 C8H18NO+ 1 144.1383 1.94 160.1335 C8H18NO2+ 1 160.1332 1.9 298.2742 C18H36NO2+ 1 298.2741 0.35 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 58.0655 1201004.5 11 72.081 3826447.5 37 83.0858 368279.9 3 84.081 634322.9 6 86.0965 299993.6 2 100.1122 42738788 419 102.0913 1319057.8 12 116.1068 119337.9 1 126.1277 983802.4 9 144.1386 101854568 999 160.1335 416285.4 4 298.2742 2269891.2 22 //