MassBank Record: ET120602



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120602
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-0gi9-2940000000-62f794eba08b5009e245 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0697 C4H9+ 1 57.0699 -2.22 59.049 C3H7O+ 1 59.0491 -1.71 69.0697 C5H9+ 1 69.0699 -2.85 71.0489 C4H7O+ 1 71.0491 -3.68 71.0854 C5H11+ 1 71.0855 -1.36 81.0699 C6H9+ 1 81.0699 -0.33 83.0854 C6H11+ 1 83.0855 -2.01 85.1011 C6H13+ 1 85.1012 -1.14 89.0599 C4H9O2+ 1 89.0597 1.73 93.07 C7H9+ 1 93.0699 1.22 95.0854 C7H11+ 1 95.0855 -1.23 98.0961 C6H12N+ 1 98.0964 -2.91 99.0803 C6H11O+ 1 99.0804 -0.92 101.0598 C5H9O2+ 1 101.0597 1.43 107.0854 C8H11+ 1 107.0855 -1.46 109.065 C7H9O+ 1 109.0648 2 115.0751 C6H11O2+ 1 115.0754 -1.88 121.0649 C8H9O+ 1 121.0648 0.9 133.1013 C10H13+ 1 133.1012 1.08 135.0805 C9H11O+ 1 135.0804 0.73 135.1167 C10H15+ 1 135.1168 -0.72 137.0595 C8H9O2+ 1 137.0597 -1.28 139.0754 C8H11O2+ 1 139.0754 0.1 147.1173 C11H15+ 1 147.1168 3.42 159.1174 C12H15+ 1 159.1168 3.54 165.0547 C9H9O3+ 1 165.0546 0.54 173.0962 C12H13O+ 1 173.0961 0.51 173.1325 C13H17+ 1 173.1325 -0.04 187.1482 C14H19+ 1 187.1481 0.23 201.1274 C14H17O+ 1 201.1274 -0.11 219.1383 C14H19O2+ 1 219.138 1.52 229.123 C15H17O2+ 1 229.1223 2.94 247.1336 C15H19O3+ 1 247.1329 2.83 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 57.0697 4034 93 59.049 4302.6 100 69.0697 1312 30 71.0489 872.3 20 71.0854 1849.6 43 81.0699 1300.8 30 83.0854 1808.7 42 85.1011 1558.9 36 89.0599 1575.6 36 93.07 3791.8 88 95.0854 1971.4 45 98.0961 1194.4 27 99.0803 1657 38 101.0598 1911.3 44 107.0854 1049.1 24 109.065 1794.3 41 115.0751 1796 41 121.0649 22903.5 532 133.1013 1622.8 37 135.0805 1786.2 41 135.1167 1504.2 34 137.0595 4209.9 97 139.0754 20690.1 481 147.1173 992.1 23 159.1174 1391.9 32 165.0547 42953.3 999 173.0962 4826.2 112 173.1325 1301.2 30 187.1482 4563.1 106 201.1274 38612.1 898 219.1383 4895.2 113 229.123 5041.1 117 247.1336 11234 261 //