ACCESSION: MSBNK-Eawag_Additional_Specs-ET170405
RECORD_TITLE: PYR_273.1235_11.5; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1704
CH$NAME: PYR_273.1235_11.5
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16N2O3
CH$EXACT_MASS: 272.1161
CH$SMILES: COc1ccc(CN(CC(O)=O)c2ccccn2)cc1
CH$IUPAC: InChI=1S/C15H16N2O3/c1-20-13-7-5-12(6-8-13)10-17(11-15(18)19)14-4-2-3-9-16-14/h2-9H,10-11H2,1H3,(H,18,19)
CH$LINK: INCHIKEY
PPJDHLMQESOTEN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891605
CH$LINK: PUBCHEM
CID:133052763
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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, 3.0x150mm, 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$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1234
MS$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-3900000000-b0f1bb1d6d220cb30f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.89
77.0386 C6H5+ 1 77.0386 -0.09
78.0465 C6H6+ 1 78.0464 0.75
79.0542 C6H7+ 1 79.0542 0.17
91.0543 C7H7+ 1 91.0542 0.81
93.0695 C7H9+ 1 93.0699 -3.83
95.0491 C6H7O+ 1 95.0491 -0.85
105.0445 C6H5N2+ 1 105.0447 -2.33
105.0698 C8H9+ 1 105.0699 -0.63
107.0492 C7H7O+ 1 107.0491 0.83
107.0603 C6H7N2+ 1 107.0604 -0.23
117.0698 C9H9+ 1 117.0699 -0.66
121.0648 C8H9O+ 1 121.0648 0.32
135.0801 C9H11O+ 1 135.0804 -2.45
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0179 1799 12
77.0386 1829.5 12
78.0465 10286.6 72
79.0542 7919.7 55
91.0543 20494.4 144
93.0695 7851.6 55
95.0491 9840.6 69
105.0445 7214 50
105.0698 1720.5 12
107.0492 5849.4 41
107.0603 2952.6 20
117.0698 7664.6 54
121.0648 141774 999
135.0801 5934.8 41
//
