ACCESSION: MSBNK-Eawag-EQ417853
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-00kr-0935000000-f4d35e8cf3322d78e924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.025 C3H3N2O- 1 83.0251 -0.95
84.0092 C3H2NO2- 1 84.0091 0.95
127.0513 C5H7N2O2- 1 127.0513 -0.35
161.1335 C12H17- 1 161.1336 -0.19
171.1178 C13H15- 1 171.1179 -0.99
172.0894 C12H12O- 1 172.0894 0.08
186.105 C13H14O- 1 186.105 0.05
186.1288 C13H16N- 1 186.1288 -0.14
187.1128 C13H15O- 1 187.1128 -0.17
200.1443 C14H18N- 1 200.1445 -0.77
212.1444 C15H18N- 1 212.1445 -0.13
213.1395 C14H17N2- 1 213.1397 -0.82
228.1397 C15H18NO- 1 228.1394 1.37
253.1343 C16H17N2O- 1 253.1346 -1.45
257.1297 C15H17N2O2- 1 257.1296 0.67
270.1374 C16H18N2O2- 1 270.1374 0.14
271.1455 C16H19N2O2- 1 271.1452 0.99
285.1605 C17H21N2O2- 1 285.1609 -1.07
289.1559 C16H21N2O3- 1 289.1558 0.6
297.1605 C18H21N2O2- 1 297.1609 -1.33
315.1715 C18H23N2O3- 1 315.1714 0.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
83.025 530620 10
84.0092 773798.8 14
127.0513 292234.7 5
161.1335 152737.3 2
171.1178 1369741 25
172.0894 3718892.8 70
186.105 1766992.2 33
186.1288 3745532.8 70
187.1128 52920532 999
200.1443 1001338.6 18
212.1444 1633847.5 30
213.1395 635337.2 11
228.1397 530636.8 10
253.1343 1360865.5 25
257.1297 2299227.8 43
270.1374 17142284 323
271.1455 369268.5 6
285.1605 332542.4 6
289.1559 516523.9 9
297.1605 371760.7 7
315.1715 39160384 739
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