MassBank Record: ET181601



 SPI_300.2536_10.7; LC-ESI-QFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET181601
RECORD_TITLE: SPI_300.2536_10.7; LC-ESI-QFT; MS2; CE: 35; 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) 2015 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 Transformation product, tentative ID (Level 3 TP Class)
COMMENT: INTERNAL_ID 1816

CH$NAME: SPI_300.2536_10.7 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H33NO3 CH$EXACT_MASS: 299.2460 CH$SMILES: N/A CH$IUPAC: N/A CH$LINK: INCHIKEY NA
AC$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 35 (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$CHROMATOGRAPHY: RETENTION_TIME 10.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 121.0648 MS$FOCUSED_ION: PRECURSOR_M/Z 300.2536 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual extraction from Xcalibur
PK$SPLASH: splash10-00di-0900000000-022e42e02060866ade65 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.9739 1246.9 17 61.1388 1108.9 15 67.2448 1565.7 21 84.2844 1301.5 18 88.0759 1958.9 27 89.0596 2762.3 38 100.1123 5958.3 81 121.0648 73559.0 999 142.1104 1482.6 20 144.1385 29908.0 406 158.6715 1461.9 20 199.0134 1271.6 17 271.9814 1398.9 19 276.3094 1359.1 18 300.2524 5091.2 69 //