ACCESSION: MSBNK-Eawag-EQ417808
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-5900000000-0fa3b3a44ce0a046cb42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.6
51.0229 C4H3+ 1 51.0229 0.3
53.0386 C4H5+ 1 53.0386 0.55
55.0179 C3H3O+ 1 55.0178 0.96
57.0447 C2H5N2+ 1 57.0447 -0.13
63.0228 C5H3+ 1 63.0229 -1.89
65.0386 C5H5+ 1 65.0386 0.34
66.0465 C5H6+ 1 66.0464 0.78
68.997 C3HO2+ 1 68.9971 -1.63
71.0603 C3H7N2+ 1 71.0604 -1.41
75.0229 C6H3+ 1 75.0229 -0.48
77.0386 C6H5+ 1 77.0386 0
78.0464 C6H6+ 1 78.0464 -0.17
79.0542 C6H7+ 1 79.0542 0.2
85.0398 C3H5N2O+ 1 85.0396 1.58
89.0386 C7H5+ 1 89.0386 0.23
90.0464 C7H6+ 1 90.0464 0.17
91.0543 C7H7+ 1 91.0542 0.44
93.0699 C7H9+ 1 93.0699 -0.09
95.0492 C6H7O+ 1 95.0491 0.15
102.0463 C8H6+ 1 102.0464 -0.57
103.0542 C8H7+ 1 103.0542 0.07
104.0621 C8H8+ 1 104.0621 0.12
105.0448 C6H5N2+ 1 105.0447 0.29
105.0699 C8H9+ 1 105.0699 0.31
115.0543 C9H7+ 1 115.0542 0.33
116.0496 C8H6N+ 1 116.0495 1.12
116.062 C9H8+ 1 116.0621 -0.16
117.0573 C8H7N+ 1 117.0573 -0.16
117.0698 C9H9+ 1 117.0699 -0.83
118.0649 C8H8N+ 1 118.0651 -1.6
119.0497 C8H7O+ 1 119.0491 4.39
119.0855 C9H11+ 1 119.0855 -0.36
126.0463 C10H6+ 1 126.0464 -0.53
127.0543 C10H7+ 1 127.0542 0.77
128.0621 C10H8+ 1 128.0621 0.02
129.0449 C8H5N2+ 1 129.0447 1.04
129.0698 C10H9+ 1 129.0699 -0.77
130.0652 C9H8N+ 1 130.0651 0.46
131.0494 C9H7O+ 1 131.0491 2.04
131.0853 C10H11+ 1 131.0855 -1.52
139.0545 C11H7+ 1 139.0542 2.2
140.0495 C10H6N+ 1 140.0495 0.06
141.0586 C10H7N+ NA 141.0573 9.07
141.0698 C11H9+ 1 141.0699 -0.57
142.065 C10H8N+ 1 142.0651 -0.62
143.073 C10H9N+ 1 143.073 0.16
144.0573 C10H8O+ 1 144.057 2.56
144.0807 C10H10N+ 1 144.0808 -0.55
145.065 C10H9O+ 1 145.0648 1.32
146.0601 C9H8NO+ 1 146.06 0.42
152.062 C12H8+ 1 152.0621 -0.47
153.0698 C12H9+ 1 153.0699 -0.63
154.0653 C11H8N+ 1 154.0651 0.81
155.0603 C10H7N2+ 1 155.0604 -0.32
156.0809 C11H10N+ 1 156.0808 0.68
157.0651 C11H9O+ 1 157.0648 2.01
158.0968 C11H12N+ 1 158.0964 2.67
167.0729 C12H9N+ 1 167.073 -0.51
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.015 2932082.8 23
51.0229 8760952 69
53.0386 7895450.5 62
55.0179 1326619.2 10
57.0447 1576624.9 12
63.0228 3330193.2 26
65.0386 29835590 235
66.0465 1019897.1 8
68.997 1090824.9 8
71.0603 2142364 16
75.0229 1034975.8 8
77.0386 8866439 69
78.0464 17053348 134
79.0542 9400705 74
85.0398 2005462.9 15
89.0386 16656889 131
90.0464 4161301.2 32
91.0543 94170448 743
93.0699 697735.1 5
95.0492 26431184 208
102.0463 9664808 76
103.0542 34396644 271
104.0621 6346598.5 50
105.0448 15645272 123
105.0699 8424303 66
115.0543 126603624 999
116.0496 5869691 46
116.062 22250604 175
117.0573 7238900.5 57
117.0698 13782494 108
118.0649 2153306.2 16
119.0497 1015551.7 8
119.0855 1172180.5 9
126.0463 1810856.9 14
127.0543 5039940 39
128.0621 47757340 376
129.0449 1613938.4 12
129.0596 1084693.9 8
129.0698 13526724 106
130.0652 17092920 134
130.076 831281.1 6
131.0494 1984331.8 15
131.0853 4497513.5 35
139.0545 1292640.5 10
140.0495 4299634.5 33
141.0586 1281849.1 10
141.0698 7147965.5 56
142.065 2680231.8 21
143.073 4599744.5 36
144.0573 1561795.8 12
144.0807 5311307.5 41
145.065 5587504.5 44
146.0601 1243920.2 9
152.062 2735296.2 21
153.0698 1373934.8 10
154.0653 2645133.2 20
155.0603 8939035 70
156.0809 1688860.8 13
157.0651 1100685.8 8
158.0968 841893.2 6
167.0729 967625.3 7
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