MassBank Record: ET181103



 SPI_256.2273_14.6; 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: ET181103
RECORD_TITLE: SPI_256.2273_14.6; 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 1811

CH$NAME: SPI_256.2273_14.6 CH$NAME: N-depropylspiroxamine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H29NO2 CH$EXACT_MASS: 255.2198 CH$SMILES: CCNCC1COC2(CCC(CC2)C(C)(C)C)O1 CH$IUPAC: InChI=1S/C15H29NO2/c1-5-16-10-13-11-17-15(18-13)8-6-12(7-9-15)14(2,3)4/h12-13,16H,5-11H2,1-4H3 CH$LINK: INCHIKEY AUYSPPNVFQBFHX-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 14.4 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 256.2271 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$SPLASH: splash10-0udi-2900000000-9247b06429ec84ffa9e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.97 56.0495 C3H6N+ 1 56.0495 0.79 57.0698 C4H9+ 1 57.0699 -1.17 58.0651 C3H8N+ 1 58.0651 0.25 74.0965 C4H12N+ 1 74.0964 1.68 83.0855 C6H11+ 1 83.0855 -0.68 84.0807 C5H10N+ 1 84.0808 -0.54 89.0597 C4H9O2+ 1 89.0597 -0.07 91.0543 C7H7+ 1 91.0542 0.48 102.0914 C5H12NO+ 1 102.0913 0.19 118.0862 C5H12NO2+ 1 118.0863 -0.64 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 55.0543 784 3 56.0495 1557.9 6 57.0698 1311.4 5 58.0651 45475.6 194 74.0965 7747 33 83.0855 1022.8 4 84.0807 12274.3 52 89.0597 6752 28 91.0543 1081.4 4 102.0914 233750.4 999 118.0862 3675.4 15 //