MassBank Record: ET181003



 SPI_270.2429_14.9; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET181003
RECORD_TITLE: SPI_270.2429_14.9; LC-ESI-QFT; MS2; CE: 45; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 1810

CH$NAME: SPI_270.2429_14.9 CH$NAME: N-deethylspiroxamine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H31NO2 CH$EXACT_MASS: 269.2355 CH$SMILES: CCCNCC1COC2(CCC(CC2)C(C)(C)C)O1 CH$IUPAC: InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3 CH$LINK: INCHIKEY YYICKHZBDGQJBW-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 14.8 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 270.2428 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$SPLASH: splash10-014i-3900000000-991b59e967f8d46c42e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.88 57.0698 C4H9+ 1 57.0699 -1.69 58.0651 C3H8N+ 1 58.0651 -1.13 60.0807 C3H10N+ 1 60.0808 -1.43 67.0544 C5H7+ 1 67.0542 2.29 70.065 C4H8N+ 1 70.0651 -1.22 72.0808 C4H10N+ 1 72.0808 -0.22 74.06 C3H8NO+ 1 74.06 -0.95 81.0699 C6H9+ 1 81.0699 0.53 98.0964 C6H12N+ 1 98.0964 -0.16 116.107 C6H14NO+ 1 116.107 0.08 132.1021 C6H14NO2+ 1 132.1019 1.7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 56.0494 5254.9 15 57.0698 1737 5 58.0651 5189.6 14 60.0807 960.6 2 67.0544 1049.2 3 70.065 5219.9 15 72.0808 87116.8 251 74.06 4863.5 14 81.0699 1235.6 3 98.0964 9245.8 26 116.107 346356.4 999 132.1021 2102.9 6 //