MassBank Record: ET181006



 SPI_270.2429_14.9; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET181006
RECORD_TITLE: SPI_270.2429_14.9; LC-ESI-QFT; MS2; CE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 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$SPLASH: splash10-00di-9200000000-a4ee089a8588ef6e6f39 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 1.33 56.0495 C3H6N+ 1 56.0495 0.44 58.0651 C3H8N+ 1 58.0651 0.25 67.0541 C5H7+ 1 67.0542 -1.59 70.065 C4H8N+ 1 70.0651 -2.22 72.0808 C4H10N+ 1 72.0808 -0.22 74.0601 C3H8NO+ 1 74.06 0.81 79.0541 C6H7+ 1 79.0542 -1.98 91.0543 C7H7+ 1 91.0542 1.35 98.0964 C6H12N+ 1 98.0964 -0.36 116.1069 C6H14NO+ 1 116.107 -0.52 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0543 791.6 11 56.0495 19298.5 269 58.0651 4624 64 67.0541 1058.6 14 70.065 8056.8 112 72.0808 71585.9 999 74.0601 4816.9 67 79.0541 1376.5 19 91.0543 773.3 10 98.0964 5570.8 77 116.1069 29938.7 417 //