MassBank Record: ET120703



 NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120703
RECORD_TITLE: NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-00xr-5930000000-76dd3e4b440cb8b9c07b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -1.03 57.0699 C4H9+ 1 57.0699 0.23 60.0446 C2H6NO+ 1 60.0444 2.66 60.0808 C3H10N+ 1 60.0808 0.74 61.0396 CH5N2O+ 1 61.0396 -0.48 69.0699 C5H9+ 1 69.0699 -0.24 70.0651 C4H8N+ 1 70.0651 -0.79 71.0856 C5H11+ 1 71.0855 0.47 72.0444 C3H6NO+ 1 72.0444 -0.42 79.0542 C6H7+ 1 79.0542 -0.34 81.0699 C6H9+ 1 81.0699 0.04 88.0757 C4H10NO+ 1 88.0757 0 91.0545 C7H7+ 1 91.0542 2.78 95.0859 C7H11+ 1 95.0855 3.71 102.091 C5H12NO+ 1 102.0913 -2.84 106.0862 C4H12NO2+ 1 106.0863 -0.52 107.0856 C8H11+ 1 107.0855 0.68 109.1009 C8H13+ 1 109.1012 -2.63 121.0648 C8H9O+ 1 121.0648 -0.26 124.1123 C8H14N+ 1 124.1121 1.73 133.0649 C9H9O+ 1 133.0648 0.82 135.0804 C9H11O+ 1 135.0804 -0.16 147.0806 C10H11O+ 1 147.0804 0.87 150.0914 C9H12NO+ 1 150.0913 0.26 155.0855 C12H11+ 1 155.0855 -0.17 159.0805 C11H11O+ 1 159.0804 0.05 166.1227 C10H16NO+ 1 166.1226 0.42 173.0965 C12H13O+ 1 173.0961 2.19 183.1173 C14H15+ 1 183.1168 2.53 215.1431 C15H19O+ 1 215.143 0.5 232.1698 C15H22NO+ 1 232.1696 1.03 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0542 795 21 57.0699 4726.2 130 60.0446 6514.7 179 60.0808 20981 577 61.0396 3980 109 69.0699 954.7 26 70.0651 3797.6 104 71.0856 1435.1 39 72.0444 4800.1 132 79.0542 946.1 26 81.0699 3473.9 95 88.0757 9048.4 249 91.0545 1079.5 29 95.0859 1293.7 35 102.091 3223.5 88 106.0862 6862 188 107.0856 8212.1 226 109.1009 1077 29 121.0648 23665 651 124.1123 14670.5 403 133.0649 891.1 24 135.0804 1882.7 51 147.0806 10809.8 297 150.0914 6141.8 169 155.0855 961.9 26 159.0805 8351.4 229 166.1227 1204.4 33 173.0965 8498.8 233 183.1173 3453.2 95 215.1431 36283.9 999 232.1698 7386.7 203 //