MassBank Record: ET161205



 PRI_303.1340_15.8; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET161205
RECORD_TITLE: PRI_303.1340_15.8; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1910000000-c5155879cf51b035329f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.79 57.0699 C4H9+ 1 57.0699 1.11 59.049 C3H7O+ 1 59.0491 -1.88 83.049 C5H7O+ 1 83.0491 -1.58 91.0543 C7H7+ 1 91.0542 0.7 105.0698 C8H9+ 1 105.0699 -0.92 116.0492 C8H6N+ 1 116.0495 -2.37 128.0618 C10H8+ 1 128.0621 -1.81 129.0701 C10H9+ 1 129.0699 1.42 131.0239 C7H3N2O+ 1 131.024 -0.38 134.0599 C8H8NO+ 1 134.06 -0.75 142.0528 C9H6N2+ 1 142.0525 1.69 143.0603 C9H7N2+ 1 143.0604 -0.73 144.0687 C9H8N2+ 1 144.0682 3.2 147.0556 C8H7N2O+ 1 147.0553 2.25 160.0631 C9H8N2O+ 1 160.0631 0.1 171.0552 C10H7N2O+ 1 171.0553 -0.52 203.0813 C11H11N2O2+ 1 203.0815 -0.81 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 55.0543 17387.5 191 57.0699 1541.5 16 59.049 2050.8 22 83.049 3392.2 37 91.0543 3507.6 38 105.0698 1532.4 16 116.0492 3201.8 35 128.0618 895.7 9 129.0701 2014.6 22 131.0239 3302.8 36 134.0599 3500.2 38 142.0528 1610.7 17 143.0603 7912.6 87 144.0687 1084.5 11 147.0556 4262.4 46 160.0631 10315.5 113 171.0552 90787 999 203.0813 15408.7 169 //