MassBank Record: ET120605



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120605
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0596-7900000000-7af2d0fafa6c28ac9e70 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.43 55.0542 C4H7+ 1 55.0542 -0.67 57.0699 C4H9+ 1 57.0699 0.41 59.0492 C3H7O+ 1 59.0491 0.66 67.0542 C5H7+ 1 67.0542 0.35 69.0697 C5H9+ 1 69.0699 -2.27 79.0541 C6H7+ 1 79.0542 -1.98 81.0699 C6H9+ 1 81.0699 0.78 91.0543 C7H7+ 1 91.0542 1.35 93.0699 C7H9+ 1 93.0699 0.36 94.0412 C6H6O+ 1 94.0413 -1.45 95.0491 C6H7O+ 1 95.0491 -0.33 95.0854 C7H11+ 1 95.0855 -1.33 99.0807 C6H11O+ 1 99.0804 2.81 103.0542 C8H7+ 1 103.0542 -0.06 105.0338 C7H5O+ 1 105.0335 3.32 105.0449 C6H5N2+ 1 105.0447 1.29 105.0698 C8H9+ 1 105.0699 -0.54 107.0854 C8H11+ 1 107.0855 -1.37 109.0649 C7H9O+ 1 109.0648 0.9 115.0547 C9H7+ 1 115.0542 3.94 117.07 C9H9+ 1 117.0699 0.88 119.0858 C9H11+ 1 119.0855 1.87 121.0648 C8H9O+ 1 121.0648 0.24 129.0696 C10H9+ 1 129.0699 -1.83 131.0858 C10H11+ 1 131.0855 2.01 133.0652 C9H9O+ 1 133.0648 2.85 133.1009 C10H13+ 1 133.1012 -2.16 137.0597 C8H9O2+ 1 137.0597 -0.04 143.0858 C11H11+ 1 143.0855 1.98 144.0569 C10H8O+ 1 144.057 -0.25 145.1012 C11H13+ 1 145.1012 -0.05 147.0809 C10H11O+ 1 147.0804 3.05 159.0806 C11H11O+ 1 159.0804 1 173.0966 C12H13O+ 1 173.0961 3.05 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 55.018 1228.3 60 55.0542 6964.6 343 57.0699 4062.8 200 59.0492 3465.6 170 67.0542 5369.4 264 69.0697 1354.5 66 79.0541 7862.7 387 81.0699 7466.6 368 91.0543 15527.9 765 93.0699 9560.1 471 94.0412 7771.6 383 95.0491 6706.5 330 95.0854 1059.7 52 99.0807 787.8 38 103.0542 3614.9 178 105.0338 982 48 105.0449 4643.7 228 105.0698 5294.5 260 107.0854 1176.7 57 109.0649 17096.5 842 115.0547 1206.2 59 117.07 1996.5 98 119.0858 3794.1 187 121.0648 20267.5 999 129.0696 990 48 131.0858 4463.8 220 133.0652 1495 73 133.1009 832.1 41 137.0597 13073.8 644 143.0858 1267.3 62 144.0569 894.1 44 145.1012 1958.9 96 147.0809 1295.7 63 159.0806 6686.5 329 173.0966 1983.3 97 //