ACCESSION: MSBNK-Eawag-EQ417804
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0gj0-1920000000-e8fe2a5397d89d7db32b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.53
57.0447 C2H5N2+ 1 57.0447 0.2
59.0492 C3H7O+ 1 59.0491 0.59
59.0603 C2H7N2+ 1 59.0604 -0.55
69.0448 C3H5N2+ 1 69.0447 0.43
71.0604 C3H7N2+ 1 71.0604 0.2
72.0445 C3H6NO+ 1 72.0444 1.04
73.0761 C3H9N2+ 1 73.076 0.54
85.0397 C3H5N2O+ 1 85.0396 0.69
86.06 C4H8NO+ 1 86.06 -0.74
88.0756 C4H10NO+ 1 88.0757 -0.59
91.0542 C7H7+ 1 91.0542 0.02
93.07 C7H9+ 1 93.0699 1.31
97.0398 C4H5N2O+ 1 97.0396 1.53
101.071 C4H9N2O+ 1 101.0709 0.67
102.0788 C4H10N2O+ 1 102.0788 0.26
103.0541 C8H7+ 1 103.0542 -1.11
103.0866 C4H11N2O+ 1 103.0866 0.46
105.07 C8H9+ 1 105.0699 0.89
115.0867 C5H11N2O+ 1 115.0866 0.61
116.062 C9H8+ 1 116.0621 -0.49
117.07 C9H9+ 1 117.0699 0.99
119.0856 C9H11+ 1 119.0855 0.8
120.0933 C9H12+ 1 120.0934 -0.25
121.1012 C9H13+ 1 121.1012 0.48
127.05 C5H7N2O2+ 1 127.0502 -1.25
128.0619 C10H8+ 1 128.0621 -1.17
129.0701 C10H9+ 1 129.0699 2.06
130.0775 C10H10+ 1 130.0777 -1.91
131.0732 C9H9N+ 1 131.073 1.88
131.0856 C10H11+ 1 131.0855 0.23
132.0568 C9H8O+ 1 132.057 -1.41
132.0805 C9H10N+ 1 132.0808 -2.03
133.0647 C9H9O+ 1 133.0648 -1.02
133.1012 C10H13+ 1 133.1012 0.4
139.0501 C6H7N2O2+ 1 139.0502 -0.58
141.0695 C11H9+ 1 141.0699 -2.85
142.0777 C11H10+ 1 142.0777 -0.32
143.0856 C11H11+ 1 143.0855 0.35
144.0807 C10H10N+ 1 144.0808 -0.55
145.065 C10H9O+ 1 145.0648 1.32
145.0886 C10H11N+ 1 145.0886 0.33
145.101 C11H13+ 1 145.1012 -0.95
146.0602 C9H8NO+ 1 146.06 0.84
146.0965 C10H12N+ 1 146.0964 0.47
147.0803 C10H11O+ 1 147.0804 -0.71
147.1168 C11H15+ 1 147.1168 -0.14
148.1254 C11H16+ 1 148.1247 4.84
156.081 C11H10N+ 1 156.0808 1.75
157.0888 C11H11N+ 1 157.0886 1.1
158.0725 C11H10O+ 1 158.0726 -0.77
158.0966 C11H12N+ 1 158.0964 1.12
158.1084 C12H14+ 1 158.109 -4.11
159.0678 C10H9NO+ 1 159.0679 -0.33
159.0805 C11H11O+ 1 159.0804 0.32
159.1043 C11H13N+ 1 159.1043 0.57
159.1168 C12H15+ 1 159.1168 -0.4
160.0754 C10H10NO+ 1 160.0757 -1.92
160.0881 C11H12O+ 1 160.0883 -1.27
160.1119 C11H14N+ 1 160.1121 -1.11
160.1248 C12H16+ 1 160.1247 0.68
161.0961 C11H13O+ 1 161.0961 0.29
161.1078 C10H13N2+ 1 161.1073 3.11
161.1325 C12H17+ 1 161.1325 0.05
169.1012 C13H13+ 1 169.1012 -0.1
170.0962 C12H12N+ 1 170.0964 -1.22
171.0765 C7H11N2O3+ 1 171.0764 0.41
171.1043 C12H13N+ 1 171.1043 0.23
172.0626 C10H8N2O+ 1 172.0631 -2.95
172.076 C11H10NO+ 1 172.0757 1.55
172.1122 C12H14N+ 1 172.1121 0.44
173.0465 C10H7NO2+ 1 173.0471 -3.41
173.0831 C11H11NO+ 1 173.0835 -2.4
173.0961 C12H13O+ 1 173.0961 0.23
173.1323 C13H17+ 1 173.1325 -0.97
174.0915 C11H12NO+ 1 174.0913 0.71
174.1275 C12H16N+ 1 174.1277 -1.27
175.0991 C11H13NO+ 1 175.0992 -0.23
175.1114 C12H15O+ 1 175.1117 -1.99
183.0769 C8H11N2O3+ 1 183.0764 2.8
184.0753 C12H10NO+ 1 184.0757 -2.21
184.1116 C13H14N+ 1 184.1121 -2.67
186.0678 C12H10O2+ 1 186.0675 1.24
186.0912 C12H12NO+ 1 186.0913 -0.51
186.1278 C13H16N+ 1 186.1277 0.59
187.0753 C12H11O2+ 1 187.0754 -0.13
187.1118 C13H15O+ 1 187.1117 0.47
188.107 C12H14NO+ 1 188.107 0.01
188.1559 C14H20+ 1 188.156 -0.21
189.1019 C11H13N2O+ 1 189.1022 -2.05
189.139 C12H17N2+ 1 189.1386 2.02
197.0928 C9H13N2O3+ 1 197.0921 3.89
198.0911 C13H12NO+ 1 198.0913 -1
200.1084 C13H14NO+ NA 200.107 7.13
200.1431 C14H18N+ 1 200.1434 -1.3
202.0857 C12H12NO2+ 1 202.0863 -2.53
202.1236 C13H16NO+ 1 202.1226 4.76
203.1304 C13H17NO+ 1 203.1305 -0.13
204.078 C12H12O3+ 1 204.0781 -0.34
205.1342 C12H17N2O+ 1 205.1335 3.11
215.1065 C14H15O2+ 1 215.1067 -0.81
216.089 C12H12N2O2+ 1 216.0893 -1.32
217.1694 C14H21N2+ 1 217.1699 -2.22
228.1382 C15H18NO+ 1 228.1383 -0.26
229.097 C13H13N2O2+ 1 229.0972 -0.59
230.1043 C13H14N2O2+ 1 230.105 -2.82
233.1652 C14H21N2O+ 1 233.1648 1.75
243.113 C14H15N2O2+ 1 243.1128 0.9
244.1207 C14H16N2O2+ 1 244.1206 0.42
245.1287 C14H17N2O2+ 1 245.1285 1.12
260.1155 C14H16N2O3+ 1 260.1155 -0.35
261.1235 C14H17N2O3+ 1 261.1234 0.43
261.1961 C16H25N2O+ 1 261.1961 -0.22
271.144 C16H19N2O2+ 1 271.1441 -0.36
273.1234 C15H17N2O3+ 1 273.1234 0.05
285.1601 C17H21N2O2+ 1 285.1598 1.38
287.1385 C16H19N2O3+ 1 287.139 -1.65
288.1472 C16H20N2O3+ 1 288.1468 1.18
289.1547 C16H21N2O3+ 1 289.1547 0.19
317.1859 C18H25N2O3+ 1 317.186 -0.26
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
55.0178 830815.4 17
57.0447 4110585.5 87
59.0492 620682 13
59.0603 1728422.2 36
69.0448 1538981.1 32
71.0604 38672316 827
72.0445 3281404.8 70
73.0761 2463958.5 52
85.0397 3176430.2 67
86.06 1894069 40
88.0756 1691074.8 36
91.0542 8950947 191
93.07 4418534.5 94
97.0398 905343.2 19
101.071 43868024 938
102.0788 6169525.5 132
103.0541 769812.1 16
103.0866 2723627.2 58
105.07 15771875 337
115.0867 1410108.4 30
116.062 996373.5 21
117.07 8268441 176
119.0856 46678996 999
120.0933 1859138.4 39
121.1012 1540452.6 32
127.05 2921485.8 62
128.0619 1750588.9 37
129.0701 6596369.5 141
130.0775 3534573 75
131.0732 4020158.2 86
131.0856 37000164 791
132.0568 1921319.9 41
132.0805 2508890.8 53
133.0647 1402205.6 30
133.1012 26652670 570
139.0501 1431216.4 30
141.0695 1167556.6 24
142.0777 2192908.8 46
143.0751 801921.5 17
143.0856 3110138 66
144.0807 4223233.5 90
145.065 4229181 90
145.0886 6974328 149
145.101 5315751.5 113
146.0602 6483062 138
146.0965 15800613 338
147.0692 1099160.8 23
147.0803 4121057.5 88
147.1168 22227804 475
148.1254 1873104 40
156.081 5619557 120
157.0888 3129146.5 66
158.0725 4397195 94
158.0966 3277838.8 70
158.1084 890140.2 19
159.0678 1751154.5 37
159.0805 10778369 230
159.1043 2938300.2 62
159.1168 23542212 503
160.0754 3206128.2 68
160.0881 14625383 313
160.1119 3530888 75
160.1248 2337697.8 50
161.0961 2943392 62
161.1078 1537382.4 32
161.1325 7370073.5 157
169.1012 2138665.8 45
170.0962 1402413.5 30
171.0765 15618143 334
171.1043 1970304.8 42
172.0626 1896750.5 40
172.076 2152659.2 46
172.1122 4787212.5 102
173.0465 920935.6 19
173.0831 2302387.5 49
173.0961 2688925.8 57
173.1323 2230657.5 47
174.055 841533.7 18
174.0915 32980580 705
174.1275 10948078 234
175.0991 1464421.5 31
175.1114 3757697.5 80
183.0769 1674241.9 35
184.0753 882236.3 18
184.1116 1106921.4 23
186.0678 870475.9 18
186.0912 1524467.8 32
186.1278 1546965.9 33
187.0753 8971611 192
187.1118 5254891 112
188.107 8995569 192
188.1559 1160085 24
189.1019 1960899.2 41
189.139 11323358 242
197.0928 977653.6 20
198.0911 2425911.2 51
200.1084 1589215.5 34
200.1431 3407451.5 72
202.0857 2507831.2 53
202.1051 883141.3 18
202.1236 9229911 197
203.1304 925326.4 19
204.078 1916772.4 41
205.1342 1597494.2 34
215.1065 2690265 57
216.089 7308650 156
217.1694 2126388 45
228.1382 815917.2 17
229.097 9675242 207
230.1043 2377989.2 50
233.1652 9654332 206
243.113 2221305 47
244.1207 8973427 192
245.1287 1834850.1 39
260.1155 2753701.5 58
261.1235 4471910.5 95
261.1961 3941482 84
271.144 13491259 288
273.1234 6109650 130
285.1601 3654914 78
287.1385 2732902.2 58
288.1472 9393332 201
289.1547 38871624 831
317.1859 27646750 591
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