MassBank Record: ET120604



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120604
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-05g3-5900000000-b9fcfbd2fbd4a1c2e298 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.44 55.018 C3H3O+ 1 55.0178 2.71 55.0542 C4H7+ 1 55.0542 -0.12 57.0335 C3H5O+ 1 57.0335 1.03 57.0699 C4H9+ 1 57.0699 -0.47 59.0492 C3H7O+ 1 59.0491 1.5 67.0542 C5H7+ 1 67.0542 0.05 69.0699 C5H9+ 1 69.0699 -0.39 71.0858 C5H11+ 1 71.0855 3.7 79.0541 C6H7+ 1 79.0542 -1.1 81.0698 C6H9+ 1 81.0699 -0.45 83.0495 C5H7O+ 1 83.0491 4.32 83.0855 C6H11+ 1 83.0855 -0.08 91.0543 C7H7+ 1 91.0542 1.24 93.0699 C7H9+ 1 93.0699 0.57 94.0415 C6H6O+ 1 94.0413 1.95 95.0491 C6H7O+ 1 95.0491 -0.01 95.0857 C7H11+ 1 95.0855 1.51 97.065 C6H9O+ 1 97.0648 1.84 98.0962 C6H12N+ 1 98.0964 -2.2 101.0598 C5H9O2+ 1 101.0597 1.03 103.0543 C8H7+ 1 103.0542 0.32 105.0337 C7H5O+ 1 105.0335 1.99 105.0699 C8H9+ 1 105.0699 0.13 107.0857 C8H11+ 1 107.0855 1.34 109.0647 C7H9O+ 1 109.0648 -1.3 117.0698 C9H9+ 1 117.0699 -0.91 119.0858 C9H11+ 1 119.0855 2.29 121.0647 C8H9O+ 1 121.0648 -1 121.1012 C9H13+ 1 121.1012 0.11 131.0856 C10H11+ 1 131.0855 0.71 133.0646 C9H9O+ 1 133.0648 -1.51 135.0806 C9H11O+ 1 135.0804 1.17 137.0598 C8H9O2+ 1 137.0597 0.61 139.0755 C8H11O2+ 1 139.0754 1.18 145.1013 C11H13+ 1 145.1012 0.57 159.0802 C11H11O+ 1 159.0804 -1.58 159.1169 C12H15+ 1 159.1168 0.65 165.0548 C9H9O3+ 1 165.0546 0.91 173.0962 C12H13O+ 1 173.0961 0.8 173.1333 C13H17+ 1 173.1325 4.75 201.1269 C14H17O+ 1 201.1274 -2.29 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 53.0386 789.9 31 55.018 1823.8 72 55.0542 4268.5 169 57.0335 909.8 36 57.0699 1755.8 69 59.0492 6194.8 245 67.0542 4458.3 176 69.0699 3122.5 123 71.0858 892.8 35 79.0541 4106.8 162 81.0698 7683.8 304 83.0495 1306.7 51 83.0855 887.9 35 91.0543 7321 290 93.0699 11658.6 462 94.0415 1544.6 61 95.0491 2959.7 117 95.0857 4301.6 170 97.065 1541.9 61 98.0962 920.9 36 101.0598 1108.2 43 103.0543 1755.3 69 105.0337 826.3 32 105.0699 3796.2 150 107.0857 1532.1 60 109.0647 15242.8 604 117.0698 916.2 36 119.0858 3469.4 137 121.0647 25198.5 999 121.1012 1516.4 60 131.0856 4192.2 166 133.0646 1347.6 53 135.0806 4230.5 167 137.0598 23293.8 923 139.0755 1636 64 145.1013 3175.9 125 159.0802 7562.5 299 159.1169 1383.2 54 165.0548 7365.3 291 173.0962 5818.9 230 173.1333 1040 41 201.1269 5818.1 230 //