MassBank Record: ET120403



 NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET120403
RECORD_TITLE: NVE_280.1909_11.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-00dj-0910000000-953d0b5f41835f260d73 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -1.21 57.0699 C4H9+ 1 57.0699 0.93 59.0491 C3H7O+ 1 59.0491 -0.02 60.0807 C3H10N+ 1 60.0808 -0.93 67.0543 C5H7+ 1 67.0542 1.84 73.0646 C4H9O+ 1 73.0648 -2.76 79.0541 C6H7+ 1 79.0542 -1.22 81.07 C6H9+ 1 81.0699 0.9 87.0437 C4H7O2+ 1 87.0441 -4.09 88.0756 C4H10NO+ 1 88.0757 -1.25 91.0542 C7H7+ 1 91.0542 -0.62 95.0857 C7H11+ 1 95.0855 2.03 97.0652 C6H9O+ 1 97.0648 3.7 101.0595 C5H9O2+ 1 101.0597 -1.74 105.07 C8H9+ 1 105.0699 0.89 115.0757 C6H11O2+ 1 115.0754 3.16 121.0648 C8H9O+ 1 121.0648 0.24 123.0804 C8H11O+ 1 123.0804 -0.66 135.0441 C8H7O2+ 1 135.0441 0.25 135.0803 C9H11O+ 1 135.0804 -0.75 145.0651 C10H9O+ 1 145.0648 2.2 147.0804 C10H11O+ 1 147.0804 -0.28 149.0234 C8H5O3+ 1 149.0233 0.67 159.0804 C11H11O+ 1 159.0804 -0.32 164.1074 C10H14NO+ 1 164.107 2.25 171.0804 C12H11O+ 1 171.0804 -0.36 198.1037 C14H14O+ 1 198.1039 -0.94 201.1272 C14H17O+ 1 201.1274 -0.95 205.1233 C13H17O2+ 1 205.1223 4.7 213.1275 C15H17O+ 1 213.1274 0.7 231.1383 C15H19O2+ 1 231.138 1.66 244.17 C16H22NO+ 1 244.1696 1.59 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 55.0542 907.9 5 57.0699 11175.8 66 59.0491 1135.9 6 60.0807 1297 7 67.0543 805 4 73.0646 1045.9 6 79.0541 3485.6 20 81.07 1706.5 10 87.0437 1187.2 7 88.0756 3481.8 20 91.0542 913.7 5 95.0857 1741.2 10 97.0652 958.3 5 101.0595 4322.3 25 105.07 1406.2 8 115.0757 1596.5 9 121.0648 168744.7 999 123.0804 7346.3 43 135.0441 18057.7 106 135.0803 1078.4 6 145.0651 2158.1 12 147.0804 4948.8 29 149.0234 103763.4 614 159.0804 6368.3 37 164.1074 8866 52 171.0804 20687.4 122 198.1037 6748.9 39 201.1272 16185.4 95 205.1233 1380.7 8 213.1275 39318.8 232 231.1383 9907 58 244.17 11789.4 69 //