ACCESSION: MSBNK-Eawag-EQ417802
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4178
CH$NAME: Pinoxaden-TP NOA 407854
CH$NAME: 8-(2,6-Diethyl-4-methylphenyl)tetrahydropyrazolo(1,2-d)(1,4,5)oxadiazepine-7,9-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H24N2O3
CH$EXACT_MASS: 316.1787
CH$SMILES: CCC1=CC(C)=CC(CC)=C1C1C(=O)N2CCOCCN2C1=O
CH$IUPAC: InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,16H,4-9H2,1-3H3
CH$LINK: CAS
314020-44-5
CH$LINK: PUBCHEM
CID:11186156
CH$LINK: INCHIKEY
QHUWVQWAKAJLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9361240
AC$INSTRUMENT: Q Exactive Plus 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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.136 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 317.186
MS$FOCUSED_ION: PRECURSOR_M/Z 317.186
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-014i-0109000000-e2fbb78d8d519d9c7e94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0603 C3H7N2+ 1 71.0604 -0.44
101.0709 C4H9N2O+ 1 101.0709 0.06
103.0863 C4H11N2O+ 1 103.0866 -2.43
119.0854 C9H11+ 1 119.0855 -1.38
147.1168 C11H15+ 1 147.1168 -0.14
161.1327 C12H17+ 1 161.1325 1.66
171.0764 C7H11N2O3+ 1 171.0764 -0.12
202.1229 C13H16NO+ 1 202.1226 1.21
228.1373 C15H18NO+ 1 228.1383 -4.55
233.165 C14H21N2O+ 1 233.1648 0.51
244.1206 C14H16N2O2+ 1 244.1206 -0.02
261.1963 C16H25N2O+ 1 261.1961 0.71
273.1592 C16H21N2O2+ 1 273.1598 -2.11
288.1471 C16H20N2O3+ 1 288.1468 0.86
289.1545 C16H21N2O3+ 1 289.1547 -0.55
289.1906 C17H25N2O2+ 1 289.1911 -1.53
317.1859 C18H25N2O3+ 1 317.186 -0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
71.0603 1459724.5 1
101.0709 21876788 25
103.0863 1797360.9 2
119.0854 1553222.6 1
147.1168 41393856 47
161.1327 2329239.5 2
171.0764 67097604 77
202.1229 1654233.4 1
228.1373 1248411.2 1
233.165 2932661.8 3
244.1206 1459866.4 1
261.1963 20102086 23
273.1592 2466302 2
288.1471 1420265.6 1
289.1545 23485448 27
289.1906 10719443 12
317.1859 866565952 999
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