MassBank Record: ET161203



 PRI_303.1340_15.8; 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: ET161203
RECORD_TITLE: PRI_303.1340_15.8; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$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: splash10-0udi-0293000000-96b4625a7ed94c577c26 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.61 57.0697 C4H9+ 1 57.0699 -3.62 83.0491 C5H7O+ 1 83.0491 -0.74 101.0596 C5H9O2+ 1 101.0597 -0.65 107.0851 C8H11+ 1 107.0855 -3.8 157.1019 C12H13+ 1 157.1012 4.28 171.0552 C10H7N2O+ 1 171.0553 -0.35 203.0814 C11H11N2O2+ 1 203.0815 -0.46 215.081 C12H11N2O2+ 1 215.0815 -2.34 253.0972 C15H13N2O2+ 1 253.0972 0.1 285.1234 C16H17N2O3+ 1 285.1234 0.14 303.1338 C16H19N2O4+ 1 303.1339 -0.34 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 55.0543 6666 57 57.0697 1005.4 8 83.0491 5016.5 43 101.0596 7337.5 63 107.0851 811.9 6 157.1019 1736.5 14 171.0552 24909.4 213 203.0814 116335.7 999 215.081 1039.7 8 253.0972 5916.9 50 285.1234 5255.9 45 303.1338 49539.8 425 //