ACCESSION: MSBNK-Eawag-EQ417855
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$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 7.157 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 315.1715
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1714
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$SPLASH: splash10-00dr-0900000000-f084bc3676073a19e575
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0251 C3H3N2O- 1 83.0251 0.7
  144.0583 C10H8O- 1 144.0581 1.6
  157.0658 C11H9O- 1 157.0659 -0.82
  158.074 C11H10O- 1 158.0737 1.64
  159.0453 C10H7O2- 1 159.0452 1.06
  171.0817 C12H11O- 1 171.0815 1.2
  171.1183 C13H15- 1 171.1179 2.13
  172.0895 C12H12O- 1 172.0894 0.61
  174.0682 C11H10O2- 1 174.0686 -2.7
  185.0973 C13H13O- 1 185.0972 0.36
  186.0686 C12H10O2- 1 186.0686 0.02
  186.1284 C13H16N- 1 186.1288 -2.27
  187.1128 C13H15O- 1 187.1128 -0.08
  238.1106 C15H14N2O- 1 238.1112 -2.42
  253.1343 C16H17N2O- 1 253.1346 -1.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  83.0251 211749.3 11
  144.0583 531954 29
  157.0658 2250431 125
  158.074 475841.8 26
  159.0453 123899.4 6
  171.0817 1612531.8 89
  171.1183 408717.9 22
  172.0895 17903590 999
  174.0682 292322.2 16
  185.0973 669329.8 37
  186.0686 463348.6 25
  186.1284 357800.5 19
  187.1128 17175724 958
  238.1106 337558.3 18
  253.1343 884878.1 49
//