MassBank Record: ET120705



 NVE_274.1802_16.6; 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: ET120705
RECORD_TITLE: NVE_274.1802_16.6; 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 1207

CH$NAME: NVE_274.1802_16.6 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H23NO2 CH$EXACT_MASS: 273.1729 CH$SMILES: COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1 CH$IUPAC: InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19) CH$LINK: INCHIKEY KBTRXOVQHFGXMN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 274.1802 MS$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: splash10-00di-9800000000-48a29b752811df4f82ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.63 55.0541 C4H7+ 1 55.0542 -1.57 56.0495 C3H6N+ 1 56.0495 0.79 57.0698 C4H9+ 1 57.0699 -1.69 60.0443 C2H6NO+ 1 60.0444 -1.17 60.0808 C3H10N+ 1 60.0808 0.07 61.0396 CH5N2O+ 1 61.0396 -0.48 67.0542 C5H7+ 1 67.0542 -0.1 69.07 C5H9+ 1 69.0699 1.5 70.065 C4H8N+ 1 70.0651 -1.37 71.0857 C5H11+ 1 71.0855 2.16 79.0541 C6H7+ 1 79.0542 -1.1 81.0698 C6H9+ 1 81.0699 -0.7 88.0756 C4H10NO+ 1 88.0757 -1.37 91.0544 C7H7+ 1 91.0542 1.9 93.0698 C7H9+ 1 93.0699 -0.61 95.0493 C6H7O+ 1 95.0491 1.78 95.0853 C7H11+ 1 95.0855 -2.28 105.0448 C6H5N2+ 1 105.0447 0.81 105.0697 C8H9+ 1 105.0699 -1.21 107.0858 C8H11+ 1 107.0855 2.46 109.0645 C7H9O+ 1 109.0648 -2.58 115.0547 C9H7+ 1 115.0542 4.2 117.0697 C9H9+ 1 117.0699 -1.17 118.0651 C8H8N+ 1 118.0651 -0.05 121.0648 C8H9O+ 1 121.0648 0.07 124.112 C8H14N+ 1 124.1121 -0.37 129.0698 C10H9+ 1 129.0699 -0.59 133.065 C9H9O+ 1 133.0648 1.19 135.0801 C9H11O+ 1 135.0804 -2.68 143.0853 C11H11+ 1 143.0855 -1.65 144.0574 C10H8O+ 1 144.057 2.8 147.0802 C10H11O+ 1 147.0804 -1.44 150.0921 C9H12NO+ 1 150.0913 4.73 155.0851 C12H11+ 1 155.0855 -2.69 158.0727 C11H10O+ 1 158.0726 0.59 159.0805 C11H11O+ 1 159.0804 0.31 173.0966 C12H13O+ 1 173.0961 2.71 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 53.0386 813 30 55.0541 1656.4 61 56.0495 1370 50 57.0698 4053.2 150 60.0443 3786.3 140 60.0808 14461.6 537 61.0396 1891 70 67.0542 3418.4 127 69.07 2893.3 107 70.065 5647.1 210 71.0857 936.7 34 79.0541 7485.8 278 81.0698 6942.6 258 88.0756 2071.7 77 91.0544 12416.7 461 93.0698 2021.2 75 95.0493 1377.3 51 95.0853 1417.2 52 105.0448 1033.9 38 105.0697 4671 173 107.0858 1441.2 53 109.0645 957.1 35 115.0547 1425.4 53 117.0697 1294.2 48 118.0651 1297.5 48 121.0648 26858.4 999 124.112 6262.2 232 129.0698 1285.1 47 133.065 3407.8 126 135.0801 1440 53 143.0853 1447 53 144.0574 1030.2 38 147.0802 5748.4 213 150.0921 1349.2 50 155.0851 888 33 158.0727 3624.4 134 159.0805 3365 125 173.0966 1848.1 68 //