ACCESSION: MSBNK-Eawag-EQ417803
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.136 min
AC$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-0769000000-cbb48a890561074762af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0449 C2H5N2+ 1 57.0447 2.81
70.0655 C4H8N+ NA 70.0651 5.44
71.0604 C3H7N2+ 1 71.0604 -0.23
72.0447 C3H6NO+ 1 72.0444 4.01
85.04 C3H5N2O+ 1 85.0396 3.83
85.0762 C4H9N2+ 1 85.076 2.02
86.0604 C4H8NO+ 1 86.06 4.22
88.0759 C4H10NO+ 1 88.0757 2.53
91.0544 C7H7+ 1 91.0542 2.04
93.07 C7H9+ 1 93.0699 1.23
97.0395 C4H5N2O+ 1 97.0396 -1.54
101.071 C4H9N2O+ 1 101.0709 0.37
102.079 C4H10N2O+ 1 102.0788 2.58
103.087 C4H11N2O+ 1 103.0866 4.08
119.0856 C9H11+ 1 119.0855 0.28
127.0505 C5H7N2O2+ 1 127.0502 2.59
131.0855 C10H11+ 1 131.0855 -0.47
133.101 C10H13+ 1 133.1012 -0.97
143.0858 C11H11+ 1 143.0855 1.85
145.0889 C10H11N+ 1 145.0886 1.91
145.1015 C11H13+ 1 145.1012 2.1
147.1169 C11H15+ 1 147.1168 0.17
157.1011 C12H13+ 1 157.1012 -0.28
159.0809 C11H11O+ 1 159.0804 2.82
159.1167 C12H15+ 1 159.1168 -0.5
160.0758 C10H10NO+ 1 160.0757 0.85
160.0887 C11H12O+ 1 160.0883 2.74
160.1124 C11H14N+ 1 160.1121 1.84
161.0964 C11H13O+ 1 161.0961 1.61
161.1325 C12H17+ 1 161.1325 0.05
169.1015 C13H13+ 1 169.1012 1.88
171.0764 C7H11N2O3+ 1 171.0764 -0.21
172.1127 C12H14N+ 1 172.1121 3.72
174.0914 C11H12NO+ 1 174.0913 0.44
174.1276 C12H16N+ 1 174.1277 -0.57
175.1116 C12H15O+ 1 175.1117 -0.6
183.0766 C8H11N2O3+ 1 183.0764 0.89
187.0754 C12H11O2+ 1 187.0754 0.27
187.1122 C13H15O+ 1 187.1117 2.35
188.1564 C14H20+ 1 188.156 2.39
189.14 C12H17N2+ NA 189.1386 7.26
197.0938 C9H13N2O3+ NA 197.0921 8.69
200.1433 C14H18N+ 1 200.1434 -0.16
202.1227 C13H16NO+ 1 202.1226 0.53
203.1306 C13H17NO+ 1 203.1305 0.54
204.0773 C12H12O3+ 1 204.0781 -3.86
211.1081 C10H15N2O3+ 1 211.1077 1.92
215.1068 C14H15O2+ 1 215.1067 0.82
216.0896 C12H12N2O2+ 1 216.0893 1.36
217.17 C14H21N2+ 1 217.1699 0.45
228.1021 C14H14NO2+ 1 228.1019 0.64
228.1389 C15H18NO+ 1 228.1383 2.48
229.0972 C13H13N2O2+ 1 229.0972 0.01
233.165 C14H21N2O+ 1 233.1648 0.71
244.1216 C14H16N2O2+ 1 244.1206 3.85
244.146 C16H20O2+ 1 244.1458 0.71
245.1277 C14H17N2O2+ 1 245.1285 -3.18
261.1236 C14H17N2O3+ 1 261.1234 0.9
261.1961 C16H25N2O+ 1 261.1961 0.01
271.144 C16H19N2O2+ 1 271.1441 -0.36
273.1244 C15H17N2O3+ 1 273.1234 3.84
273.1596 C16H21N2O2+ 1 273.1598 -0.43
285.1597 C17H21N2O2+ 1 285.1598 -0.33
288.1467 C16H20N2O3+ 1 288.1468 -0.51
289.1547 C16H21N2O3+ 1 289.1547 -0.02
301.1538 C17H21N2O3+ 1 301.1547 -2.97
317.1859 C18H25N2O3+ 1 317.186 -0.06
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
57.0449 1022357.1 2
67.5404 4195033.5 11
70.0655 1089557.6 3
71.0604 16411902 46
72.0447 1717415.2 4
85.04 1048468.7 2
85.0762 641738.1 1
86.0604 1876657.4 5
88.0759 3996285 11
91.0544 1127184.1 3
93.07 824855 2
97.0395 637401.4 1
101.071 58007912 165
102.079 2826381.2 8
103.087 2781869 7
119.0856 19999066 57
127.0505 2658421.5 7
131.0855 7505735.5 21
133.101 10998077 31
143.0858 1548876.1 4
145.0889 2037634.4 5
145.1015 1285327 3
147.0805 989231.6 2
147.1169 43400128 123
157.1011 1442511.9 4
159.0809 3946516 11
159.1167 16288807 46
160.0758 799761.3 2
160.0887 2360143.2 6
160.1124 2309310.2 6
161.0964 2895987.2 8
161.1325 10748432 30
169.1015 1339218.2 3
171.0764 38055208 108
172.1127 2153327 6
174.0914 13936714 39
174.1276 8799321 25
175.1116 3015723 8
183.0766 2187833.2 6
187.0754 2489183 7
187.1122 5916120.5 16
188.1564 2590770.5 7
189.14 3469693 9
197.0938 1790605.4 5
200.1433 4378301 12
202.1227 13804516 39
203.1306 786973.2 2
204.0773 850232.1 2
211.1081 1263640.1 3
215.1068 4814992.5 13
216.0896 4184159.2 11
217.17 4266415.5 12
228.1021 1488440.8 4
228.1389 2729310.5 7
229.0972 4995287 14
233.165 14020394 40
244.1216 16696263 47
244.146 3548455 10
245.1277 3699552.2 10
261.1236 3925030.2 11
261.1961 18534368 52
271.144 5798366 16
273.1244 1374515 3
273.1596 3223302.2 9
285.1597 1632353.1 4
288.1467 22782626 65
289.1547 101458184 289
301.1538 872116.8 2
317.1859 349970656 999
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