ACCESSION: MSBNK-Eawag-EQ417809
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-8900000000-787ca9555cb17e6cce6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.76
51.023 C4H3+ 1 51.0229 0.53
52.0309 C4H4+ 1 52.0308 2.14
53.0022 C3HO+ 1 53.0022 0.2
53.0386 C4H5+ 1 53.0386 0.83
62.0151 C5H2+ 1 62.0151 -0.16
63.0229 C5H3+ 1 63.0229 -0.32
65.0386 C5H5+ 1 65.0386 0.34
74.0151 C6H2+ 1 74.0151 -0.27
75.0229 C6H3+ 1 75.0229 0.13
76.0307 C6H4+ 1 76.0308 -0.38
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 0.42
79.0542 C6H7+ 1 79.0542 -0.47
81.0336 C5H5O+ 1 81.0335 0.73
87.023 C7H3+ 1 87.0229 1.33
89.0386 C7H5+ 1 89.0386 0.23
90.0466 C7H6+ 1 90.0464 1.86
91.0543 C7H7+ 1 91.0542 0.53
95.0492 C6H7O+ 1 95.0491 0.31
102.0465 C8H6+ 1 102.0464 0.48
103.0543 C8H7+ 1 103.0542 0.3
104.062 C8H8+ 1 104.0621 -0.47
105.0447 C6H5N2+ 1 105.0447 0.07
113.0384 C9H5+ 1 113.0386 -1.5
115.0543 C9H7+ 1 115.0542 0.47
116.0498 C8H6N+ 1 116.0495 2.5
116.0621 C9H8+ 1 116.0621 0.7
117.0572 C8H7N+ 1 117.0573 -0.74
117.0698 C9H9+ 1 117.0699 -0.38
118.0651 C8H8N+ 1 118.0651 -0.05
126.0464 C10H6+ 1 126.0464 -0.16
127.0544 C10H7+ 1 127.0542 1.25
128.0621 C10H8+ 1 128.0621 0.02
129.0451 C8H5N2+ 1 129.0447 2.94
129.0701 C10H9+ 1 129.0699 1.47
130.0651 C9H8N+ 1 130.0651 0.11
131.0494 C9H7O+ 1 131.0491 2.28
139.0539 C11H7+ 1 139.0542 -2.19
140.0498 C10H6N+ 1 140.0495 2.57
141.0698 C11H9+ 1 141.0699 -0.25
142.0653 C10H8N+ 1 142.0651 1.09
143.0733 C10H9N+ 1 143.073 2.19
144.0815 C10H10N+ NA 144.0808 5.06
145.0646 C10H9O+ 1 145.0648 -1.52
152.0625 C12H8+ 1 152.0621 2.84
154.0659 C11H8N+ NA 154.0651 5.07
155.0605 C10H7N2+ 1 155.0604 0.66
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0151 6267566.5 57
51.023 16711484 152
52.0309 769494.6 7
53.0022 2245719 20
53.0386 9296567 85
62.0151 1571927.6 14
63.0229 11247947 102
65.0386 42676644 390
74.0151 1161429.1 10
75.0229 4423452 40
76.0307 2150688.8 19
77.0385 10719798 98
78.0464 17571306 160
79.0542 5269115.5 48
81.0336 1298106.5 11
87.023 1068363.2 9
89.0386 29614520 270
90.0466 3813611 34
91.0543 59495856 544
95.0492 28382896 259
102.0465 12265693 112
103.0543 21960574 200
104.062 2040811 18
105.0447 17516498 160
113.0384 1711579.1 15
115.0543 109217488 999
116.0498 2749801.5 25
116.0621 8330300 76
117.0572 2508381.5 22
117.0698 2827236 25
118.0651 1188275.4 10
126.0464 3118191.8 28
127.0544 5394197.5 49
128.0621 37935228 346
129.0451 1777613.8 16
129.0701 3385757.2 30
130.0651 8938705 81
131.0494 1323798.5 12
139.0539 1552222.4 14
140.0498 2978427.8 27
141.0698 3534452.8 32
142.0653 2232440 20
143.0733 2036373.9 18
144.0815 1374515.4 12
145.0646 2729362.8 24
152.0625 2373605.2 21
154.0659 1375056.8 12
155.0605 7538314.5 68
//
