MassBank Record: ET120706



 NVE_274.1802_16.6; 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: ET120706
RECORD_TITLE: NVE_274.1802_16.6; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min AC$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: splash10-05fu-9500000000-6ba684649f26b7b404f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.07 55.0542 C4H7+ 1 55.0542 -0.67 56.0496 C3H6N+ 1 56.0495 1.86 57.0698 C4H9+ 1 57.0699 -1.17 60.0444 C2H6NO+ 1 60.0444 0.33 60.0808 C3H10N+ 1 60.0808 0.9 61.0396 CH5N2O+ 1 61.0396 -0.64 67.0542 C5H7+ 1 67.0542 -0.84 70.0651 C4H8N+ 1 70.0651 -0.65 79.0544 C6H7+ 1 79.0542 1.69 81.0699 C6H9+ 1 81.0699 -0.21 88.0757 C4H10NO+ 1 88.0757 0.34 91.0542 C7H7+ 1 91.0542 0.04 93.07 C7H9+ 1 93.0699 0.89 95.0493 C6H7O+ 1 95.0491 1.99 95.0853 C7H11+ 1 95.0855 -2.38 105.0448 C6H5N2+ 1 105.0447 0.81 105.07 C8H9+ 1 105.0699 1.08 109.065 C7H9O+ 1 109.0648 1.82 115.0542 C9H7+ 1 115.0542 0.03 117.0699 C9H9+ 1 117.0699 0.2 118.0649 C8H8N+ 1 118.0651 -1.49 121.0648 C8H9O+ 1 121.0648 0.24 129.0699 C10H9+ 1 129.0699 0.34 133.0649 C9H9O+ 1 133.0648 0.89 135.0807 C9H11O+ 1 135.0804 1.99 141.07 C11H9+ 1 141.0699 0.87 144.0566 C10H8O+ 1 144.057 -2.47 147.0804 C10H11O+ 1 147.0804 -0.28 158.0728 C11H10O+ 1 158.0726 1.35 159.0809 C11H11O+ 1 159.0804 2.88 173.096 C12H13O+ 1 173.0961 -0.36 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 53.0385 1156.5 62 55.0542 3889.1 209 56.0496 1536.1 82 57.0698 4258.8 228 60.0444 1422.9 76 60.0808 11044 593 61.0396 1400.4 75 67.0542 3408.9 183 70.0651 4446.7 239 79.0544 8906.1 478 81.0699 8200.9 440 88.0757 1049.1 56 91.0542 17388.9 934 93.07 822.6 44 95.0493 3147.3 169 95.0853 805 43 105.0448 1687.2 90 105.07 3975.4 213 109.065 869.5 46 115.0542 1986.4 106 117.0699 1761.1 94 118.0649 1221.6 65 121.0648 18583.9 999 129.0699 1024.8 55 133.0649 3369.2 181 135.0807 1038.7 55 141.07 1763.3 94 144.0566 1635.2 87 147.0804 1501 80 158.0728 1963.2 105 159.0809 1113.1 59 173.096 903.9 48 //