MassBank Record: ET121005



 NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET121005
RECORD_TITLE: NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 75; 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 1210

CH$NAME: NVE_278.1753_8.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23NO3 CH$EXACT_MASS: 277.1678 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 8.6 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 278.1751 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$SPLASH: splash10-00di-1900000000-8c3edbb955fb8d93e22d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.01 57.0698 C4H9+ 1 57.0699 -0.99 58.065 C3H8N+ 1 58.0651 -2.68 78.0466 C6H6+ 1 78.0464 2.67 79.0543 C6H7+ 1 79.0542 0.8 91.0545 C7H7+ 1 91.0542 2.78 93.0699 C7H9+ 1 93.0699 -0.18 95.0491 C6H7O+ 1 95.0491 -0.85 103.0545 C8H7+ 1 103.0542 2.26 105.0449 C6H5N2+ 1 105.0447 1.29 105.0699 C8H9+ 1 105.0699 -0.06 115.0547 C9H7+ 1 115.0542 4.11 121.0649 C8H9O+ 1 121.0648 0.82 128.0621 C10H8+ 1 128.0621 0.3 141.0701 C11H9+ 1 141.0699 1.23 144.0573 C10H8O+ 1 144.057 2.52 149.0842 C9H11NO+ 1 149.0835 4.73 156.0573 C11H8O+ 1 156.057 1.88 159.0804 C11H11O+ 1 159.0804 -0.45 164.107 C10H14NO+ 1 164.107 -0.12 171.0806 C12H11O+ 1 171.0804 0.87 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0386 2005.7 11 57.0698 1773.2 10 58.065 1005.2 5 78.0466 1404.5 8 79.0543 4330.3 25 91.0545 11633.7 68 93.0699 3506.2 20 95.0491 6959.4 40 103.0545 1536.7 8 105.0449 3523.3 20 105.0699 1431.7 8 115.0547 1610.9 9 121.0649 170640.2 999 128.0621 16505.3 96 141.0701 3809.1 22 144.0573 1122.3 6 149.0842 1200.1 7 156.0573 6722.7 39 159.0804 3436.5 20 164.107 1004 5 171.0806 47792.9 279 //