MassBank Record: ET120606



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120606
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-052f-9600000000-b000648d8c9d06f4769a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.01 55.0179 C3H3O+ 1 55.0178 0.16 55.0543 C4H7+ 1 55.0542 0.42 57.0336 C3H5O+ 1 57.0335 2.08 57.0698 C4H9+ 1 57.0699 -0.82 59.0491 C3H7O+ 1 59.0491 -0.36 67.0543 C5H7+ 1 67.0542 0.5 69.0697 C5H9+ 1 69.0699 -2.12 79.0541 C6H7+ 1 79.0542 -1.48 81.0699 C6H9+ 1 81.0699 0.29 91.0543 C7H7+ 1 91.0542 0.59 93.0699 C7H9+ 1 93.0699 0.68 94.0413 C6H6O+ 1 94.0413 -0.28 95.0492 C6H7O+ 1 95.0491 0.3 95.0856 C7H11+ 1 95.0855 0.98 98.0968 C6H12N+ 1 98.0964 4.02 103.054 C8H7+ 1 103.0542 -2.39 105.0333 C7H5O+ 1 105.0335 -1.34 105.0449 C6H5N2+ 1 105.0447 1.29 105.0699 C8H9+ 1 105.0699 0.41 107.0853 C8H11+ 1 107.0855 -1.74 109.0648 C7H9O+ 1 109.0648 0.35 115.0542 C9H7+ 1 115.0542 -0.06 117.0702 C9H9+ 1 117.0699 2.68 119.0858 C9H11+ 1 119.0855 2.46 121.0647 C8H9O+ 1 121.0648 -0.84 129.07 C10H9+ 1 129.0699 1.19 131.0858 C10H11+ 1 131.0855 2.01 133.0646 C9H9O+ 1 133.0648 -1.29 137.0595 C8H9O2+ 1 137.0597 -1.5 143.0857 C11H11+ 1 143.0855 1.49 144.0571 C10H8O+ 1 144.057 0.72 159.0805 C11H11O+ 1 159.0804 0.43 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.0386 4525 214 55.0179 1619.5 76 55.0543 6000.3 284 57.0336 776.7 36 57.0698 1245.2 59 59.0491 3330.3 158 67.0543 5985.4 284 69.0697 1470.5 69 79.0541 6562 311 81.0699 4239.4 201 91.0543 21052 999 93.0699 5915.2 280 94.0413 11411.2 541 95.0492 7930.5 376 95.0856 1442.7 68 98.0968 970 46 103.054 1974.3 93 105.0333 935 44 105.0449 5028.6 238 105.0699 7040 334 107.0853 1154.1 54 109.0648 9119.6 432 115.0542 1448.7 68 117.0702 3662.1 173 119.0858 1066.2 50 121.0647 12200.6 578 129.07 1997.8 94 131.0858 1319.1 62 133.0646 1022.5 48 137.0595 4626 219 143.0857 1199.5 56 144.0571 1417.9 67 159.0805 3582 169 //