MassBank Record: ET120405



 NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET120405
RECORD_TITLE: NVE_280.1909_11.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 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$SPLASH: splash10-00di-2900000000-733c138e045a9df2d53d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0383 C4H5+ 1 53.0386 -4.46 55.0179 C3H3O+ 1 55.0178 0.89 55.0541 C4H7+ 1 55.0542 -2.3 57.0699 C4H9+ 1 57.0699 0.58 59.0491 C3H7O+ 1 59.0491 -0.36 65.0385 C5H5+ 1 65.0386 -1.18 67.0541 C5H7+ 1 67.0542 -1.59 69.0697 C5H9+ 1 69.0699 -1.98 78.0462 C6H6+ 1 78.0464 -2.07 79.0542 C6H7+ 1 79.0542 0.04 81.0696 C6H9+ 1 81.0699 -3.29 91.0543 C7H7+ 1 91.0542 0.48 93.0334 C6H5O+ 1 93.0335 -1.09 93.07 C7H9+ 1 93.0699 1.32 95.0492 C6H7O+ 1 95.0491 0.93 95.0857 C7H11+ 1 95.0855 1.72 97.0649 C6H9O+ 1 97.0648 1.12 103.0545 C8H7+ 1 103.0542 2.85 105.0448 C6H5N2+ 1 105.0447 0.72 105.0698 C8H9+ 1 105.0699 -0.35 111.0443 C6H7O2+ 1 111.0441 1.84 115.0754 C6H11O2+ 1 115.0754 0.12 121.0287 C7H5O2+ 1 121.0284 2.1 121.0648 C8H9O+ 1 121.0648 0.15 122.0318 C2H6N2O4+ 1 122.0322 -3.02 123.0803 C8H11O+ 1 123.0804 -0.74 128.0621 C10H8+ 1 128.0621 0.22 135.044 C8H7O2+ 1 135.0441 -0.64 135.0803 C9H11O+ 1 135.0804 -1.19 144.0566 C10H8O+ 1 144.057 -2.68 145.0649 C10H9O+ 1 145.0648 0.4 147.0807 C10H11O+ 1 147.0804 1.83 148.0757 C9H10NO+ 1 148.0757 -0.21 149.0234 C8H5O3+ 1 149.0233 0.53 159.0805 C11H11O+ 1 159.0804 0.31 171.0806 C12H11O+ 1 171.0804 0.81 198.1042 C14H14O+ 1 198.1039 1.43 213.1276 C15H17O+ 1 213.1274 0.98 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 53.0383 1174.6 7 55.0179 1342.9 8 55.0541 1046.1 6 57.0699 7368.5 45 59.0491 1191.7 7 65.0385 10675.1 65 67.0541 4788.3 29 69.0697 2029.4 12 78.0462 1243.2 7 79.0542 10827.7 66 81.0696 2908.1 17 91.0543 17628.9 108 93.0334 1870.1 11 93.07 1176.4 7 95.0492 5545.6 34 95.0857 3694.7 22 97.0649 1878.8 11 103.0545 1153.3 7 105.0448 1925.8 11 105.0698 4338.9 26 111.0443 2069.4 12 115.0754 910 5 121.0287 21954.6 134 121.0648 162765.3 999 122.0318 19985.2 122 123.0803 1406.5 8 128.0621 1542.5 9 135.044 10654.1 65 135.0803 1079.4 6 144.0566 801.2 4 145.0649 4978.2 30 147.0807 5185.9 31 148.0757 3276.3 20 149.0234 45634.4 280 159.0805 4107 25 171.0806 17588.8 107 198.1042 1573.4 9 213.1276 1268.4 7 //