ACCESSION: MSBNK-Eawag-EQ417806
RECORD_TITLE: Pinoxaden-TP NOA 407854; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-015c-2900000000-951a2d99985d5d87f398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.04
55.0177 C3H3O+ 1 55.0178 -2.37
55.0543 C4H7+ 1 55.0542 1.72
56.0495 C3H6N+ 1 56.0495 0.36
57.0448 C2H5N2+ 1 57.0447 0.6
59.0603 C2H7N2+ 1 59.0604 -0.87
65.0385 C5H5+ 1 65.0386 -0.6
70.0287 C3H4NO+ 1 70.0287 -0.88
71.0604 C3H7N2+ 1 71.0604 0.09
72.0444 C3H6NO+ 1 72.0444 -0.55
77.0384 C6H5+ 1 77.0386 -2.48
78.0463 C6H6+ 1 78.0464 -0.76
79.0543 C6H7+ 1 79.0542 0.49
85.0397 C3H5N2O+ 1 85.0396 0.87
86.06 C4H8NO+ 1 86.06 -0.21
91.0543 C7H7+ 1 91.0542 0.53
93.07 C7H9+ 1 93.0699 0.9
95.0491 C6H7O+ 1 95.0491 -0.66
101.0709 C4H9N2O+ 1 101.0709 -0.01
102.0785 C4H10N2O+ 1 102.0788 -2.13
103.0542 C8H7+ 1 103.0542 0.07
104.062 C8H8+ 1 104.0621 -0.39
105.0699 C8H9+ 1 105.0699 0.31
115.0543 C9H7+ 1 115.0542 0.73
116.0497 C8H6N+ 1 116.0495 1.97
116.0621 C9H8+ 1 116.0621 0.24
117.0578 C8H7N+ 1 117.0573 4.6
117.0699 C9H9+ 1 117.0699 0.08
118.065 C8H8N+ 1 118.0651 -0.7
118.0776 C9H10+ 1 118.0777 -0.66
119.0491 C8H7O+ 1 119.0491 -0.29
119.0856 C9H11+ 1 119.0855 0.41
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.17
130.0651 C9H8N+ 1 130.0651 -0.25
130.0776 C10H10+ 1 130.0777 -1.09
131.0493 C9H7O+ 1 131.0491 0.88
131.073 C9H9N+ 1 131.073 0.25
131.0854 C10H11+ 1 131.0855 -0.93
132.0446 C8H6NO+ 1 132.0444 1.5
132.0567 C9H8O+ 1 132.057 -2.33
132.0807 C9H10N+ 1 132.0808 -0.53
132.0928 C10H12+ 1 132.0934 -4.13
133.0648 C9H9O+ 1 133.0648 -0.22
133.1012 C10H13+ 1 133.1012 0.29
141.0584 C10H7N+ NA 141.0573 7.77
141.0694 C11H9+ 1 141.0699 -3.28
142.065 C10H8N+ 1 142.0651 -0.95
142.0776 C11H10+ 1 142.0777 -0.43
143.0728 C10H9N+ 1 143.073 -1.01
143.0855 C11H11+ 1 143.0855 -0.5
144.0568 C10H8O+ 1 144.057 -0.93
144.0689 C9H8N2+ 1 144.0682 4.87
144.0811 C10H10N+ 1 144.0808 2.1
144.093 C11H12+ 1 144.0934 -2.69
145.0529 C9H7NO+ 1 145.0522 4.49
145.0648 C10H9O+ 1 145.0648 -0.05
145.0757 C9H9N2+ 1 145.076 -2.07
145.0886 C10H11N+ 1 145.0886 -0.3
145.1011 C11H13+ 1 145.1012 -0.63
146.0602 C9H8NO+ 1 146.06 1.05
146.0966 C10H12N+ 1 146.0964 0.89
147.0441 C9H7O2+ 1 147.0441 0.39
147.0692 C9H9NO+ NA 147.0679 8.96
147.0802 C10H11O+ 1 147.0804 -1.74
147.117 C11H15+ 1 147.1168 1.42
153.0698 C12H9+ 1 153.0699 -0.73
154.0658 C11H8N+ 1 154.0651 4.08
154.0773 C12H10+ 1 154.0777 -2.87
155.0603 C10H7N2+ 1 155.0604 -0.42
155.0735 C11H9N+ 1 155.073 3.5
155.0855 C12H11+ 1 155.0855 -0.16
156.0809 C11H10N+ 1 156.0808 0.77
157.0645 C11H9O+ 1 157.0648 -1.69
157.0884 C11H11N+ 1 157.0886 -1.53
157.1013 C12H13+ 1 157.1012 0.69
158.0598 C10H8NO+ 1 158.06 -1.43
158.0726 C11H10O+ 1 158.0726 0.1
158.0965 C11H12N+ 1 158.0964 0.74
159.0449 C10H7O2+ NA 159.0441 5.36
159.0676 C10H9NO+ 1 159.0679 -1.39
159.0805 C11H11O+ 1 159.0804 0.13
159.1039 C11H13N+ 1 159.1043 -2.11
159.1167 C12H15+ 1 159.1168 -0.98
160.0754 C10H10NO+ 1 160.0757 -1.82
160.0883 C11H12O+ 1 160.0883 0.07
160.1118 C11H14N+ 1 160.1121 -1.97
169.0762 C11H9N2+ 1 169.076 0.74
169.0881 C12H11N+ 1 169.0886 -3.06
170.0601 C11H8NO+ 1 170.06 0.08
170.0963 C12H12N+ 1 170.0964 -0.78
171.0557 C10H7N2O+ 1 171.0553 2.35
171.1042 C12H13N+ 1 171.1043 -0.48
172.0629 C10H8N2O+ 1 172.0631 -1.18
172.0755 C11H10NO+ 1 172.0757 -0.93
172.0881 C12H12O+ 1 172.0883 -1.21
172.1118 C12H14N+ 1 172.1121 -1.51
173.0829 C11H11NO+ 1 173.0835 -3.55
173.0954 C12H13O+ 1 173.0961 -3.74
173.1079 C11H13N2+ 1 173.1073 3.39
174.0914 C11H12NO+ 1 174.0913 0.18
174.1276 C12H16N+ 1 174.1277 -0.92
183.0676 C12H9NO+ 1 183.0679 -1.57
184.0751 C12H10NO+ 1 184.0757 -3.37
185.0712 C11H9N2O+ 1 185.0709 1.38
186.0547 C11H8NO2+ 1 186.055 -1.45
186.0909 C12H12NO+ 1 186.0913 -2.15
187.0749 C12H11O2+ 1 187.0754 -2.42
188.1074 C12H14NO+ 1 188.107 2.2
198.091 C13H12NO+ 1 198.0913 -1.54
215.0817 C12H11N2O2+ 1 215.0815 0.85
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0385 1717987.2 25
55.0177 2047964.6 30
55.0543 1221541.9 18
56.0495 1547469.8 23
57.0448 5736875.5 85
59.0603 1392466.8 20
65.0385 1886786.2 28
70.0287 1528009.8 22
71.0604 27206714 405
72.0444 1684910 25
77.0384 1276632.2 19
78.0463 1852761.6 27
79.0543 5019760.5 74
85.0397 9080827 135
86.06 1238401.1 18
91.0543 57723096 860
93.07 10505178 156
95.0491 2523033 37
101.0709 5108846.5 76
102.0785 660123.8 9
103.0542 13052413 194
104.062 6907227.5 102
105.0447 1463878.4 21
105.0699 34795984 518
115.0543 22700886 338
116.0497 2858758.5 42
116.0621 11241316 167
117.0578 5380388 80
117.0699 38151680 568
118.065 6136552 91
118.0776 2477583.8 36
119.0491 1619147.5 24
119.0856 28921286 430
128.0621 14111093 210
129.0699 29436720 438
130.0651 14783255 220
130.0776 10220428 152
131.0493 4726828 70
131.073 16015297 238
131.0854 67050244 999
132.0446 948855.5 14
132.0567 3572924.2 53
132.0807 4129700.5 61
132.0928 1394828.1 20
133.0648 1692148.4 25
133.1012 12216551 182
141.0584 1022227.6 15
141.0694 6650140 99
142.065 4010259.8 59
142.0776 4594554.5 68
143.0728 5018342.5 74
143.0855 5731193.5 85
144.0568 2492277 37
144.0689 710007.6 10
144.0811 12739772 189
144.093 2427226.8 36
145.0529 1337193.8 19
145.0648 16236960 241
145.0757 834019.2 12
145.0886 6474498 96
145.1011 9365953 139
146.0602 7256482 108
146.0966 15460606 230
147.0441 1397191.2 20
147.0692 993308.2 14
147.0802 2748295.5 40
147.117 1330204.8 19
153.0698 1506018.4 22
154.0658 1026399.7 15
154.0773 1465299.4 21
155.0603 1926196.1 28
155.0735 1106143 16
155.0855 2340472 34
156.0809 7140883 106
157.0645 2393914.2 35
157.0884 4368218 65
157.1013 2194614 32
158.0598 2143922.2 31
158.0726 4958775.5 73
158.0965 7757059 115
159.0449 1320927.9 19
159.0676 4623149.5 68
159.0805 8478258 126
159.1039 2824603.8 42
159.1167 3905806.5 58
160.0754 5724403 85
160.0883 4650740.5 69
160.1118 2517610 37
169.0762 958963.9 14
169.0881 712391.1 10
170.0601 2672849 39
170.0963 4519823.5 67
171.0557 1100413.2 16
171.1042 1452225.8 21
172.0629 1437499.6 21
172.0755 2051534.4 30
172.0881 772233.4 11
172.1118 2365268 35
173.0829 1106247.9 16
173.0954 1282922.8 19
173.1079 903495.6 13
174.0914 6075788.5 90
174.1276 2743377.8 40
183.0676 1613022.8 24
184.0751 1046788.1 15
185.0712 4228247.5 62
186.0547 1906771.6 28
186.0909 1792412.2 26
187.0749 2151914.8 32
188.1074 4090001 60
198.091 2973667.8 44
215.0817 1364542.5 20
//
