ACCESSION: MSBNK-Eawag-EQ417807
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-014l-3900000000-f6e3b33557905faf68e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.98
53.0385 C4H5+ 1 53.0386 -0.53
56.0495 C3H6N+ 1 56.0495 1.18
57.0447 C2H5N2+ 1 57.0447 -0.4
65.0386 C5H5+ 1 65.0386 -0.13
71.0604 C3H7N2+ 1 71.0604 0.09
72.0444 C3H6NO+ 1 72.0444 0.3
77.0385 C6H5+ 1 77.0386 -1.49
78.0464 C6H6+ 1 78.0464 0.61
79.0543 C6H7+ 1 79.0542 0.49
85.0397 C3H5N2O+ 1 85.0396 0.15
89.0384 C7H5+ 1 89.0386 -1.91
90.0464 C7H6+ 1 90.0464 0
91.0543 C7H7+ 1 91.0542 0.36
93.0698 C7H9+ 1 93.0699 -1.07
95.0492 C6H7O+ 1 95.0491 0.79
102.0464 C8H6+ 1 102.0464 -0.12
103.0542 C8H7+ 1 103.0542 -0.07
104.062 C8H8+ 1 104.0621 -0.39
105.0449 C6H5N2+ 1 105.0447 1.6
105.0699 C8H9+ 1 105.0699 0.16
115.0543 C9H7+ 1 115.0542 0.33
116.0496 C8H6N+ 1 116.0495 1.05
116.062 C9H8+ 1 116.0621 -0.42
117.0576 C8H7N+ 1 117.0573 2.32
117.0698 C9H9+ 1 117.0699 -0.31
118.0651 C8H8N+ 1 118.0651 -0.18
118.0777 C9H10+ 1 118.0777 0.25
119.0857 C9H11+ 1 119.0855 1.82
127.0543 C10H7+ 1 127.0542 0.29
128.0621 C10H8+ 1 128.0621 0.14
129.0698 C10H9+ 1 129.0699 -0.42
130.0652 C9H8N+ 1 130.0651 0.58
130.0774 C10H10+ 1 130.0777 -2.14
131.0493 C9H7O+ 1 131.0491 0.88
131.0731 C9H9N+ 1 131.073 0.95
131.0856 C10H11+ 1 131.0855 0.35
132.057 C9H8O+ 1 132.057 0.55
132.0808 C9H10N+ 1 132.0808 -0.18
140.0495 C10H6N+ 1 140.0495 -0.05
141.0585 C10H7N+ NA 141.0573 8.75
141.0697 C11H9+ 1 141.0699 -1.55
142.0653 C10H8N+ 1 142.0651 1.2
142.0775 C11H10+ 1 142.0777 -1.07
143.0731 C10H9N+ 1 143.073 1.23
143.0859 C11H11+ 1 143.0855 2.49
144.0569 C10H8O+ 1 144.057 -0.62
144.0809 C10H10N+ 1 144.0808 1.15
145.065 C10H9O+ 1 145.0648 1.42
145.076 C9H9N2+ 1 145.076 -0.07
145.0888 C10H11N+ 1 145.0886 1.38
146.0602 C9H8NO+ 1 146.06 1.26
146.0964 C10H12N+ 1 146.0964 -0.47
153.0697 C12H9+ 1 153.0699 -0.83
154.0651 C11H8N+ 1 154.0651 0.12
155.0603 C10H7N2+ 1 155.0604 -0.22
155.0719 C11H9N+ NA 155.073 -6.54
156.0806 C11H10N+ 1 156.0808 -0.99
157.065 C11H9O+ 1 157.0648 1.52
157.0886 C11H11N+ 1 157.0886 -0.17
158.0604 C10H8NO+ 1 158.06 2.53
158.0726 C11H10O+ 1 158.0726 0.1
158.0962 C11H12N+ 1 158.0964 -1.48
159.0808 C11H11O+ 1 159.0804 2.14
160.0759 C10H10NO+ 1 160.0757 1.04
170.097 C12H12N+ 1 170.0964 3.35
183.0682 C12H9NO+ 1 183.0679 1.93
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
51.023 1996701.9 22
53.0385 4656538.5 52
56.0495 653321.2 7
57.0447 2261464 25
65.0386 8873210 100
71.0604 7828479.5 88
72.0444 1435456.1 16
77.0385 3356252.8 37
78.0464 8777044 99
79.0543 8698480 98
85.0397 4257155.5 48
89.0384 3523667 39
90.0464 1819121.2 20
91.0543 88279824 999
93.0698 4082040 46
95.0492 12862044 145
102.0464 2630029.5 29
103.0542 26874820 304
104.062 9584064 108
105.0449 7090245.5 80
105.0699 17576046 198
115.0543 71328816 807
116.0496 4802110.5 54
116.062 25005392 282
117.0576 7587155.5 85
117.0698 30508066 345
118.0651 5231714.5 59
118.0777 1959898.1 22
119.0857 5435450 61
127.0543 1240765.2 14
128.0621 32692384 369
129.0698 27740560 313
130.0652 22660344 256
130.0774 4962802.5 56
131.0493 2627855 29
131.0731 9426252 106
131.0856 25490962 288
132.057 1554739.1 17
132.0808 1931167.9 21
140.0495 2030765.2 22
141.0585 791099.3 8
141.0697 7995322.5 90
142.0653 3094965.2 35
142.0775 2182667.8 24
143.0731 6171520 69
143.0859 2129937.8 24
144.0569 2728562 30
144.0809 11371776 128
145.065 11181908 126
145.076 1363784.2 15
145.0888 1558716.9 17
146.0602 2752872.8 31
146.0964 4322245 48
153.0697 2732877.8 30
154.0651 2883618 32
155.0603 5450184 61
155.0719 1276037.1 14
156.0806 2712011.2 30
157.065 3249857 36
157.0886 1430963.4 16
158.0604 1021942 11
158.0726 1021288 11
158.0962 3178917.8 35
159.0808 1059000.2 11
160.0759 1305895.9 14
170.097 917874.1 10
183.0682 1467795.1 16
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