ACCESSION: MSBNK-Eawag-EQ417805
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-00si-1900000000-8b093b6d5def2bd0224d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.66
57.0448 C2H5N2+ 1 57.0447 1.07
59.0604 C2H7N2+ 1 59.0604 0.74
65.0386 C5H5+ 1 65.0386 0.1
70.0287 C3H4NO+ 1 70.0287 -0.22
70.065 C4H8N+ 1 70.0651 -2.4
71.0604 C3H7N2+ 1 71.0604 0.2
72.0445 C3H6NO+ 1 72.0444 1.46
73.0761 C3H9N2+ 1 73.076 1.38
79.0543 C6H7+ 1 79.0542 0.68
85.0397 C3H5N2O+ 1 85.0396 0.6
86.0601 C4H8NO+ 1 86.06 0.77
91.0543 C7H7+ 1 91.0542 0.36
93.0699 C7H9+ 1 93.0699 0.57
99.0557 C4H7N2O+ 1 99.0553 4.59
101.071 C4H9N2O+ 1 101.0709 0.67
102.0788 C4H10N2O+ 1 102.0788 0.79
103.0541 C8H7+ 1 103.0542 -1.33
103.087 C4H11N2O+ 1 103.0866 4.01
104.062 C8H8+ 1 104.0621 -0.32
105.0699 C8H9+ 1 105.0699 0.38
115.0542 C9H7+ 1 115.0542 -0.46
115.0867 C5H11N2O+ 1 115.0866 0.74
116.062 C9H8+ 1 116.0621 -0.29
117.0571 C8H7N+ 1 117.0573 -1.4
117.0699 C9H9+ 1 117.0699 0.08
118.0651 C8H8N+ 1 118.0651 -0.38
118.0778 C9H10+ 1 118.0777 0.63
119.0856 C9H11+ 1 119.0855 0.47
120.0933 C9H12+ 1 120.0934 -0.13
121.1011 C9H13+ 1 121.1012 -0.91
127.0502 C5H7N2O2+ 1 127.0502 0.13
128.0622 C10H8+ 1 128.0621 0.98
129.07 C10H9+ 1 129.0699 0.65
130.0653 C9H8N+ 1 130.0651 1.16
130.0777 C10H10+ 1 130.0777 0.08
131.0731 C9H9N+ 1 131.073 0.95
131.0856 C10H11+ 1 131.0855 0.23
132.057 C9H8O+ 1 132.057 0.21
132.0813 C9H10N+ 1 132.0808 3.75
132.0931 C10H12+ 1 132.0934 -1.82
133.0649 C9H9O+ 1 133.0648 1.15
133.1012 C10H13+ 1 133.1012 0.06
141.0697 C11H9+ 1 141.0699 -0.9
142.0655 C10H8N+ 1 142.0651 2.71
142.0778 C11H10+ 1 142.0777 0.86
143.0733 C10H9N+ 1 143.073 2.19
143.0857 C11H11+ 1 143.0855 1.53
144.0569 C10H8O+ 1 144.057 -0.72
144.0808 C10H10N+ 1 144.0808 0.09
144.0932 C11H12+ 1 144.0934 -1.2
145.065 C10H9O+ 1 145.0648 1.21
145.0886 C10H11N+ 1 145.0886 0.33
145.1011 C11H13+ 1 145.1012 -0.32
146.0603 C9H8NO+ 1 146.06 2.09
146.0718 C10H10O+ NA 146.0726 -5.34
146.0965 C10H12N+ 1 146.0964 0.36
147.0438 C9H7O2+ 1 147.0441 -1.69
147.0806 C10H11O+ 1 147.0804 0.85
147.1055 C10H13N+ NA 147.1043 8.49
147.117 C11H15+ 1 147.1168 1.31
148.1119 C10H14N+ 1 148.1121 -0.91
154.0651 C11H8N+ 1 154.0651 0.12
156.0808 C11H10N+ 1 156.0808 0.28
157.0647 C11H9O+ 1 157.0648 -0.62
157.0885 C11H11N+ 1 157.0886 -0.94
157.1013 C12H13+ 1 157.1012 0.79
158.0602 C10H8NO+ 1 158.06 0.89
158.0727 C11H10O+ 1 158.0726 0.48
158.0963 C11H12N+ 1 158.0964 -0.52
159.0445 C10H7O2+ 1 159.0441 2.87
159.0678 C10H9NO+ 1 159.0679 -0.24
159.0805 C11H11O+ 1 159.0804 0.61
159.1042 C11H13N+ 1 159.1043 -0.29
159.1169 C12H15+ 1 159.1168 0.65
160.0754 C10H10NO+ 1 160.0757 -1.82
160.0884 C11H12O+ 1 160.0883 0.93
160.112 C11H14N+ 1 160.1121 -0.54
160.1247 C12H16+ 1 160.1247 0.49
161.0956 C11H13O+ 1 161.0961 -3.31
169.0766 C11H9N2+ 1 169.076 3.54
170.059 C11H8NO+ NA 170.06 -5.93
170.0962 C12H12N+ 1 170.0964 -1.05
171.0769 C7H11N2O3+ 1 171.0764 3.09
172.0627 C10H8N2O+ 1 172.0631 -2.33
172.0757 C11H10NO+ 1 172.0757 0.22
172.1118 C12H14N+ 1 172.1121 -1.78
173.0471 C10H7NO2+ 1 173.0471 -0.06
173.0833 C11H11NO+ 1 173.0835 -1.43
173.0963 C12H13O+ 1 173.0961 1.29
173.1084 C11H13N2+ NA 173.1073 6.12
173.133 C13H17+ 1 173.1325 2.82
174.0914 C11H12NO+ 1 174.0913 0.62
174.1276 C12H16N+ 1 174.1277 -0.48
175.0989 C11H13NO+ 1 175.0992 -1.36
184.0745 C12H10NO+ NA 184.0757 -6.27
185.0716 C11H9N2O+ 1 185.0709 3.69
185.0847 C12H11NO+ NA 185.0835 6.15
186.055 C11H8NO2+ 1 186.055 0.36
186.0918 C12H12NO+ 1 186.0913 2.61
186.128 C13H16N+ 1 186.1277 1.74
187.0744 C12H11O2+ NA 187.0754 -5.03
187.1119 C13H15O+ 1 187.1117 0.8
188.1072 C12H14NO+ 1 188.107 1.31
189.1391 C12H17N2+ 1 189.1386 2.58
191.0574 C10H9NO3+ 1 191.0577 -1.53
198.0913 C13H12NO+ 1 198.0913 -0.23
200.1083 C13H14NO+ NA 200.107 6.75
202.1227 C13H16NO+ 1 202.1226 0.23
216.089 C12H12N2O2+ 1 216.0893 -1.47
229.097 C13H13N2O2+ 1 229.0972 -0.59
243.1126 C14H15N2O2+ 1 243.1128 -0.79
244.1203 C14H16N2O2+ 1 244.1206 -1.52
271.1439 C16H19N2O2+ 1 271.1441 -0.69
273.1237 C15H17N2O3+ 1 273.1234 1.05
287.1386 C16H19N2O3+ 1 287.139 -1.44
289.1535 C16H21N2O3+ 1 289.1547 -4.14
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
56.0494 1156149.5 20
57.0448 4691657 81
59.0604 940614.4 16
65.0386 684838 11
70.0287 2339433.5 40
70.065 772992.6 13
71.0604 33824004 590
72.0445 2425393.5 42
73.0761 1149830.2 20
79.0543 2147323 37
85.0397 5926247.5 103
86.0601 1274838.6 22
91.0543 25458988 444
93.0699 9506323 166
99.0557 566668.1 9
101.071 15513758 270
102.0788 3076284 53
103.0541 3336349.5 58
103.087 1158147.1 20
104.062 1863952.8 32
105.0699 26908648 470
115.0542 4845334 84
115.0867 892075.5 15
116.062 2795510.2 48
117.0571 1961501.2 34
117.0699 19587866 342
118.0651 4002683.8 69
118.0778 1668045.4 29
119.0491 906853.5 15
119.0856 39522872 690
120.0933 1608644.5 28
121.1011 847349.2 14
127.0502 1861696 32
128.0622 6015995 105
129.07 16205781 283
130.0653 5798159 101
130.0777 7774073.5 135
131.0491 2286980.8 39
131.0731 8526788 148
131.0856 57193148 999
132.057 5125466.5 89
132.0813 3529270 61
132.0931 2159446.2 37
133.0649 2745391 47
133.1012 18997010 331
141.0697 2386021 41
142.0655 1872484.4 32
142.0778 3367389.5 58
143.0733 2206183.8 38
143.0857 4258313 74
144.0569 1903975.8 33
144.0808 9495834 165
144.0932 2673856.2 46
145.065 11751961 205
145.0886 9064246 158
145.1011 7855443.5 137
146.0603 11164554 195
146.0718 1358865.5 23
146.0965 17981956 314
147.0438 941915.7 16
147.0806 3345068.8 58
147.1055 1304617.5 22
147.117 4797821 83
148.1119 823570.8 14
154.0651 1229872.1 21
156.0808 6778265 118
157.0647 1536067.9 26
157.0885 4419105.5 77
157.1013 2691883.8 47
158.0602 1722223.1 30
158.0727 5736365 100
158.0963 4802402.5 83
159.0445 974990.2 17
159.0678 3227578.5 56
159.0805 13071423 228
159.1042 2590481.8 45
159.1169 12943714 226
160.0754 5093495.5 88
160.0884 10248574 179
160.112 3097611.8 54
160.1247 1937519.1 33
161.0956 1270904 22
169.0766 904810.5 15
170.059 906602.1 15
170.0962 3244731.2 56
171.0769 3781780.2 66
172.0627 1849324.1 32
172.0757 2471318.2 43
172.1118 3682969 64
173.0471 1530486.8 26
173.0833 1831221.9 31
173.0963 1652327.2 28
173.1084 1050875.4 18
173.133 1503752.6 26
174.0914 17099296 298
174.1276 4104532.2 71
175.0989 780169.8 13
184.0745 1131595.8 19
185.0716 3563917.5 62
185.0847 768784 13
186.055 1928373.5 33
186.0918 1741432.1 30
186.128 1037295.3 18
187.0744 4951712.5 86
187.1119 1423520.2 24
188.1072 7068154.5 123
189.1391 2833340.8 49
191.0574 736879.2 12
198.0913 3727467 65
200.1083 879790.8 15
202.1227 2517027.5 43
216.089 1702713.5 29
229.097 5868631.5 102
243.1126 761637 13
244.1203 1585086.2 27
271.1439 6570750 114
273.1237 1833890.4 32
287.1386 1248684.2 21
289.1535 3248656.2 56
//
