MassBank Record: ET120603



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET120603
RECORD_TITLE: NVE_247.1330_17.3; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1206

CH$NAME: NVE_247.1330_17.3 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H18O3 CH$EXACT_MASS: 246.1256 CH$SMILES: COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1 CH$IUPAC: InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17) CH$LINK: INCHIKEY QSIOKMFRNDBUFC-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.9 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 247.1329 MS$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: splash10-00y0-3910000000-04c9f6a72ed7926d84bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.42 57.0699 C4H9+ 1 57.0699 0.76 59.0492 C3H7O+ 1 59.0491 1.5 67.0541 C5H7+ 1 67.0542 -1.74 69.0698 C5H9+ 1 69.0699 -0.82 71.0492 C4H7O+ 1 71.0491 1.11 79.0541 C6H7+ 1 79.0542 -1.73 81.07 C6H9+ 1 81.0699 1.03 83.0492 C5H7O+ 1 83.0491 0.47 83.0854 C6H11+ 1 83.0855 -1.77 91.0544 C7H7+ 1 91.0542 1.57 93.07 C7H9+ 1 93.0699 1.32 95.0495 C6H7O+ 1 95.0491 3.98 95.0855 C7H11+ 1 95.0855 -0.49 97.0647 C6H9O+ 1 97.0648 -0.53 98.0963 C6H12N+ 1 98.0964 -1.49 99.0806 C6H11O+ 1 99.0804 1.7 101.0598 C5H9O2+ 1 101.0597 0.83 105.07 C8H9+ 1 105.0699 0.7 107.0855 C8H11+ 1 107.0855 0.03 109.0649 C7H9O+ 1 109.0648 1.09 115.0757 C6H11O2+ 1 115.0754 3.42 119.0853 C9H11+ 1 119.0855 -1.65 121.0648 C8H9O+ 1 121.0648 -0.26 121.1011 C9H13+ 1 121.1012 -0.47 131.0859 C10H11+ 1 131.0855 2.77 133.1011 C10H13+ 1 133.1012 -0.65 135.0803 C9H11O+ 1 135.0804 -0.75 135.1165 C10H15+ 1 135.1168 -2.05 137.0598 C8H9O2+ 1 137.0597 0.69 139.0754 C8H11O2+ 1 139.0754 0.24 145.1011 C11H13+ 1 145.1012 -0.39 147.0807 C10H11O+ 1 147.0804 1.83 147.1168 C11H15+ 1 147.1168 0.09 159.0805 C11H11O+ 1 159.0804 0.31 159.1171 C12H15+ 1 159.1168 1.4 165.0547 C9H9O3+ 1 165.0546 0.66 173.0955 C12H13O+ 1 173.0961 -3.3 173.1322 C13H17+ 1 173.1325 -1.31 187.1479 C14H19+ 1 187.1481 -1.11 201.1276 C14H17O+ 1 201.1274 1.04 229.1232 C15H17O2+ 1 229.1223 3.86 247.1325 C15H19O3+ 1 247.1329 -1.66 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 55.0543 1631 52 57.0699 3803.3 123 59.0492 6621.6 215 67.0541 1763.8 57 69.0698 3799.5 123 71.0492 864.3 28 79.0541 1531.7 49 81.07 5046.4 163 83.0492 1214.8 39 83.0854 1962.5 63 91.0544 1377.1 44 93.07 8921.9 289 95.0495 1018.8 33 95.0855 3565.4 115 97.0647 1289.5 41 98.0963 923.8 30 99.0806 1727.6 56 101.0598 1377.3 44 105.07 1506.1 48 107.0855 1595 51 109.0649 4769.7 154 115.0757 832.7 27 119.0853 1432.8 46 121.0648 30759.6 999 121.1011 1857.4 60 131.0859 1771 57 133.1011 1707 55 135.0803 1569.2 50 135.1165 1237.6 40 137.0598 17928.4 582 139.0754 8627.1 280 145.1011 3500.9 113 147.0807 994 32 147.1168 1384.5 44 159.0805 8493.5 275 159.1171 3546.9 115 165.0547 28144.5 914 173.0955 5965.7 193 173.1322 1712.7 55 187.1479 3788.8 123 201.1276 17968.2 583 229.1232 1089 35 247.1325 1170.6 38 //