ACCESSION: MSBNK-Eawag_Additional_Specs-ET170406
RECORD_TITLE: PYR_273.1235_11.5; 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, 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 90 (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-8900000000-01c4d16a1ec82aed9c5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.61
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 0.36
79.0543 C6H7+ 1 79.0542 0.93
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 1 95.0491 0.93
105.0445 C6H5N2+ 1 105.0447 -1.85
105.07 C8H9+ 1 105.0699 1.65
107.0491 C7H7O+ 1 107.0491 -0.01
107.0602 C6H7N2+ 1 107.0604 -1.16
117.0697 C9H9+ 1 117.0699 -1.85
121.0648 C8H9O+ 1 121.0648 0.4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.018 2182.8 25
77.0385 3136.9 36
78.0464 20267.1 233
79.0543 12569.7 144
91.0542 37120 427
93.0699 8325.8 95
95.0492 15161.6 174
105.0445 10772.4 124
105.07 3349.5 38
107.0491 2955 34
107.0602 1546.4 17
117.0697 1582.1 18
121.0648 86757.1 999
//
