MassBank Record: ET120601



 NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120601
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-0gba-1890000000-644955e72af8d89d639e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.41 59.0491 C3H7O+ 1 59.0491 -0.53 85.1012 C6H13+ 1 85.1012 0.74 89.0598 C4H9O2+ 1 89.0597 0.61 93.0695 C7H9+ 1 93.0699 -4.16 99.0806 C6H11O+ 1 99.0804 2 101.0596 C5H9O2+ 1 101.0597 -0.75 115.0752 C6H11O2+ 1 115.0754 -1.01 121.0647 C8H9O+ 1 121.0648 -0.42 121.1014 C9H13+ 1 121.1012 1.76 135.0801 C9H11O+ 1 135.0804 -2.23 137.0597 C8H9O2+ 1 137.0597 -0.41 139.0753 C8H11O2+ 1 139.0754 -0.55 165.0547 C9H9O3+ 1 165.0546 0.42 173.0966 C12H13O+ 1 173.0961 3 187.149 C14H19+ 1 187.1481 4.88 201.1274 C14H17O+ 1 201.1274 -0.11 219.138 C14H19O2+ 1 219.138 0.2 229.1223 C15H17O2+ 1 229.1223 -0.11 247.1331 C15H19O3+ 1 247.1329 0.85 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.0699 1079.6 21 59.0491 3379.4 66 85.1012 1821.4 35 89.0598 3538.8 69 93.0695 1059 20 99.0806 1492.5 29 101.0596 1031.6 20 115.0752 6268.6 122 121.0647 14926.1 292 121.1014 780.9 15 135.0801 968.7 18 137.0597 1097.6 21 139.0753 24327.6 476 165.0547 38031.3 745 173.0966 1666 32 187.149 1190.4 23 201.1274 50975.4 999 219.138 8923.9 174 229.1223 10560.7 206 247.1331 28539.4 559 //