ACCESSION: MSBNK-Eawag-EQ417854
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-000i-0900000000-dd1b701afbbe2edccc46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0249 C3H3N2O- 1 83.0251 -2.79
84.0089 C3H2NO2- 1 84.0091 -2.87
158.0733 C11H10O- 1 158.0737 -2.51
171.0819 C12H11O- 1 171.0815 2.36
171.105 C12H13N- 1 171.1053 -2.22
171.1182 C13H15- 1 171.1179 1.59
172.0894 C12H12O- 1 172.0894 0.43
174.0684 C11H10O2- 1 174.0686 -1.47
185.0971 C13H13O- 1 185.0972 -0.71
186.105 C13H14O- 1 186.105 -0.11
186.1287 C13H16N- 1 186.1288 -0.63
187.1128 C13H15O- 1 187.1128 -0.25
200.1445 C14H18N- 1 200.1445 0.29
212.1444 C15H18N- 1 212.1445 -0.56
213.1392 C14H17N2- 1 213.1397 -2.39
253.1345 C16H17N2O- 1 253.1346 -0.42
257.1294 C15H17N2O2- 1 257.1296 -0.4
270.1374 C16H18N2O2- 1 270.1374 0.14
315.1714 C18H23N2O3- 1 315.1714 -0.01
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
83.0249 522081.9 12
84.0089 232078.6 5
158.0733 513204 12
171.0819 347248.1 8
171.105 328115.8 7
171.1182 859898.1 20
172.0894 15155731 362
174.0684 210631.6 5
185.0971 389255.6 9
186.105 1109991 26
186.1287 1400476.1 33
187.1128 41753216 999
200.1445 135435.1 3
212.1444 520935.3 12
213.1392 308067.7 7
253.1345 2023701.6 48
257.1294 506222.9 12
270.1374 3359340 80
315.1714 1358324.6 32
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