MassBank Record: ET180004



 SPI_298.2741_15.1; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET180004
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$SPLASH: splash10-0uk9-8900000000-0246823238218d479514 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0653 C4H8N+ 1 70.0651 3.06 72.081 C4H10N+ 1 72.0808 3.53 74.0603 C3H8NO+ 1 74.06 3.37 81.07 C6H9+ 1 81.0699 1.64 82.0652 C5H8N+ 1 82.0651 0.54 84.0809 C5H10N+ 1 84.0808 1.6 86.0966 C5H12N+ 1 86.0964 1.79 98.0966 C6H12N+ 1 98.0964 2.29 100.1122 C6H14N+ 1 100.1121 1.54 102.0914 C5H12NO+ 1 102.0913 1.07 126.1276 C8H16N+ 1 126.1277 -1.24 144.1385 C8H18NO+ 1 144.1383 1.66 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 58.0656 10978203 343 70.0653 197863.6 6 72.081 18578188 581 74.0603 38045.8 1 81.07 125365.7 3 82.0652 36432.4 1 84.0809 1387955.8 43 86.0966 566516.7 17 98.0966 275106.4 8 100.1122 31890318 999 102.0914 1307533.8 40 126.1276 189634 5 144.1385 2562472.5 80 //