MassBank Record: ET121003



 NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET121003
RECORD_TITLE: NVE_278.1753_8.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-00di-0900000000-7936c8363b0ad2d9f59f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.57 57.0698 C4H9+ 1 57.0699 -0.64 58.0651 C3H8N+ 1 58.0651 -0.61 79.0543 C6H7+ 1 79.0542 0.67 95.0494 C6H7O+ 1 95.0491 2.72 121.0649 C8H9O+ 1 121.0648 0.73 135.0807 C9H11O+ 1 135.0804 1.62 149.0234 C8H5O3+ 1 149.0233 0.87 159.0805 C11H11O+ 1 159.0804 0.43 164.107 C10H14NO+ 1 164.107 0.3 171.0805 C12H11O+ 1 171.0804 0.52 185.0964 C13H13O+ 1 185.0961 1.77 211.112 C15H15O+ 1 211.1117 1.37 236.1728 C10H24N2O4+ 1 236.1731 -1.26 260.1636 C16H22NO2+ 1 260.1645 -3.48 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 55.0178 1010.3 7 57.0698 1548.4 11 58.0651 1753.9 12 79.0543 1291.7 9 95.0494 1012.2 7 121.0649 136952.8 999 135.0807 1749.4 12 149.0234 4836.6 35 159.0805 3559.8 25 164.107 5092.5 37 171.0805 127960.4 933 185.0964 3327.8 24 211.112 1269.2 9 236.1728 5814.8 42 260.1636 3242.4 23 //