MassBank Record: ET120402



 NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET120402
RECORD_TITLE: NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 30; 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 Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 1204

CH$NAME: NVE_280.1909_11.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H25NO3 CH$EXACT_MASS: 279.1834 CH$SMILES: N/A CH$IUPAC: N/A
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 11.8 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 280.1907 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$SPLASH: splash10-008a-0690000000-4372db8274770e788446 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.64 60.0807 C3H10N+ 1 60.0808 -1.43 87.0439 C4H7O2+ 1 87.0441 -2.02 88.0757 C4H10NO+ 1 88.0757 0 101.0596 C5H9O2+ 1 101.0597 -0.75 115.0751 C6H11O2+ 1 115.0754 -1.79 121.0647 C8H9O+ 1 121.0648 -0.42 123.0805 C8H11O+ 1 123.0804 0.8 135.0438 C8H7O2+ 1 135.0441 -1.89 145.0644 C10H9O+ 1 145.0648 -2.84 147.0807 C10H11O+ 1 147.0804 1.69 149.0233 C8H5O3+ 1 149.0233 0.2 164.1066 C10H14NO+ 1 164.107 -2.2 167.0342 C8H7O4+ 1 167.0339 2.12 171.0801 C12H11O+ 1 171.0804 -1.88 201.1273 C14H17O+ 1 201.1274 -0.26 205.1215 C13H17O2+ 1 205.1223 -4.13 213.1275 C15H17O+ 1 213.1274 0.32 231.1379 C15H19O2+ 1 231.138 -0.16 244.1694 C16H22NO+ 1 244.1696 -0.62 262.1794 C16H24NO2+ 1 262.1802 -2.81 280.1905 C16H26NO3+ 1 280.1907 -0.64 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 57.0698 14630.7 134 60.0807 1344.2 12 87.0439 2149.1 19 88.0757 1593.4 14 101.0596 6713.3 61 115.0751 1219.1 11 121.0647 83530.1 769 123.0805 4007 36 135.0438 5872.8 54 145.0644 1188.9 10 147.0807 1374.9 12 149.0233 108495.6 999 164.1066 6619.2 60 167.0342 1179 10 171.0801 3982.1 36 201.1273 31169.5 287 205.1215 1273.7 11 213.1275 58779.3 541 231.1379 63025.1 580 244.1694 24782.2 228 262.1794 16598.8 152 280.1905 100444.2 924 //