MassBank Record: ET161206



 PRI_303.1340_15.8; 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: ET161206
RECORD_TITLE: PRI_303.1340_15.8; 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 1612

CH$NAME: PRI_303.1340_15.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H18N2O4 CH$EXACT_MASS: 302.1267 CH$SMILES: COC1=CC2=CC=CN=C2C(=C1)N(C=O)C(C)CCC(O)=O CH$IUPAC: InChI=1S/C16H18N2O4/c1-11(5-6-15(20)21)18(10-19)14-9-13(22-2)8-12-4-3-7-17-16(12)14/h3-4,7-11H,5-6H2,1-2H3,(H,20,21) CH$LINK: INCHIKEY HWLCTPIUUFQVEK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 303.1339 MS$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-1900000000-c3744633b70989814c2d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.79 59.0491 C3H7O+ 1 59.0491 -0.53 91.0542 C7H7+ 1 91.0542 0.26 105.0703 C8H9+ 1 105.0699 3.55 116.0492 C8H6N+ 1 116.0495 -2.29 119.0857 C9H11+ 1 119.0855 1.37 128.0622 C10H8+ 1 128.0621 1.47 129.0699 C10H9+ 1 129.0699 0.1 131.0239 C7H3N2O+ 1 131.024 -0.83 134.0599 C8H8NO+ 1 134.06 -1.34 142.0526 C9H6N2+ 1 142.0525 0.64 143.0606 C9H7N2+ 1 143.0604 1.58 147.0551 C8H7N2O+ 1 147.0553 -1.15 160.063 C9H8N2O+ 1 160.0631 -0.59 171.0553 C10H7N2O+ 1 171.0553 0.06 203.0822 C11H11N2O2+ 1 203.0815 3.48 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 55.0543 13625.2 295 59.0491 3847.2 83 91.0542 4136.1 89 105.0703 1516.9 32 116.0492 7302.2 158 119.0857 1203.8 26 128.0622 1666.7 36 129.0699 3621 78 131.0239 4457.3 96 134.0599 9657 209 142.0526 6328 137 143.0606 6810.4 147 147.0551 6274.6 135 160.063 14162.8 306 171.0553 46130.3 999 203.0822 1793.7 38 //