ACCESSION: MSBNK-Eawag-EQ370406
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3704
CH$NAME: Oxadiazon
CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18Cl2N2O3
CH$EXACT_MASS: 344.06945
CH$SMILES: CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl
CH$IUPAC: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
CH$LINK: CAS
19666-30-9
CH$LINK: CHEBI
81786
CH$LINK: KEGG
C18496
CH$LINK: PUBCHEM
CID:29732
CH$LINK: INCHIKEY
CHNUNORXWHYHNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27628
CH$LINK: COMPTOX
DTXSID3024239
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 35000
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 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 273.2055
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767
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 1.9.6
PK$SPLASH: splash10-01u4-3900000000-fc9d89a1382e8e8a42e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.03
51.0228 C4H3+ 1 51.0229 -1.7
52.0181 C3H2N+ 1 52.0182 -0.87
53.0022 C3HO+ 1 53.0022 0.55
54.0338 C3H4N+ 1 54.0338 -0.29
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.08
57.0699 C4H9+ 1 57.0699 0.23
59.976 C2HCl+ 1 59.9761 -1.65
60.9839 C2H2Cl+ 1 60.984 -0.4
61.9793 CHClN+ 1 61.9792 0.76
62.9632 CClO+ 1 62.9632 0.34
64.0182 C4H2N+ 1 64.0182 -0.09
65.026 C4H3N+ 1 65.026 0.15
66.01 C4H2O+ 1 66.01 -0.09
66.0338 C4H4N+ 1 66.0338 0.07
67.0178 C4H3O+ 1 67.0178 -0.17
67.0542 C5H7+ 1 67.0542 -0.55
68.0131 C3H2NO+ 1 68.0131 0
68.9971 C3HO2+ 1 68.9971 -0.66
69.9924 C2NO2+ 1 69.9924 -0.07
72.9839 C3H2Cl+ 1 72.984 -0.33
74.0965 C4H12N+ 1 74.0964 1.68
75.0103 C5HN+ 1 75.0104 -0.54
76.0181 C5H2N+ 1 76.0182 -0.6
77.0021 C5HO+ 1 77.0022 -1.31
77.0259 C5H3N+ 1 77.026 -0.66
78.0338 C5H4N+ 1 78.0338 0.06
79.0178 C5H3O+ 1 79.0178 -0.27
79.0542 C6H7+ 1 79.0542 0.17
80.0131 C4H2NO+ 1 80.0131 -0.38
82.0287 C4H4NO+ 1 82.0287 0
83.0365 C4H5NO+ 1 83.0366 -0.54
84.0805 C5H10N+ 1 84.0808 -3.16
84.984 C4H2Cl+ 1 84.984 0.19
85.9792 C3HClN+ 1 85.9792 0.2
85.9918 C4H3Cl+ 1 85.9918 -0.22
86.9632 C3ClO+ 1 86.9632 0.13
87.9948 C3H3ClN+ 1 87.9949 -0.49
88.9789 C3H2ClO+ 1 88.9789 -0.1
90.0106 C3H5ClN+ 1 90.0105 0.63
91.0544 C7H7+ 1 91.0542 1.46
92.0131 C5H2NO+ 2 92.0131 0.32
93.021 C5H3NO+ 2 93.0209 0.8
94.0288 C5H4NO+ 2 94.0287 0.42
95.0128 C5H3O2+ 2 95.0128 0.26
96.0444 C5H6NO+ 1 96.0444 0
98.9996 C5H4Cl+ 1 98.9996 0.26
99.9949 C4H3ClN+ 2 99.9949 0.07
101.0027 C4H4ClN+ 1 101.0027 0.61
101.9867 C4H3ClO+ 2 101.9867 0.26
104.013 C6H2NO+ 1 104.0131 -0.77
104.9971 C6HO2+ 2 104.9971 0.23
105.0701 C8H9+ 1 105.0699 1.74
106.0051 C6H2O2+ 2 106.0049 1.22
106.0288 C6H4NO+ 2 106.0287 0.66
108.9607 C3H3Cl2+ 1 108.9606 0.17
109.9792 C5HClN+ 1 109.9792 0.43
110.987 C5H2ClN+ 1 110.987 -0.52
111.9949 C5H3ClN+ 2 111.9949 0.42
112.0394 C5H6NO2+ 2 112.0393 0.58
112.9789 C5H2ClO+ 2 112.9789 0.01
113.9742 C4HClNO+ 2 113.9741 0.55
113.9867 C5H3ClO+ 2 113.9867 0.05
118.0053 C4H5ClNO+ 3 118.0054 -0.74
118.945 C4HCl2+ 1 118.945 0.49
120.0081 C6H2NO2+ 2 120.008 0.46
120.9607 C4H3Cl2+ 1 120.9606 0.48
122.0237 C6H4NO2+ 2 122.0237 0.37
127.9898 C5H3ClNO+ 3 127.9898 0.41
128.9976 C5H4ClNO+ 3 128.9976 0.13
129.9817 C5H3ClO2+ 2 129.9816 0.63
130.0055 C5H5ClNO+ 3 130.0054 0.32
131.0131 C5H6ClNO+ 3 131.0132 -0.71
131.9845 C4H3ClNO2+ 2 131.9847 -1.38
135.9717 C4H4Cl2N+ 1 135.9715 1.54
138.982 C6H2ClNO+ 2 138.9819 0.48
139.0062 C6H4ClN2+ 1 139.0058 3.22
139.9899 C6H3ClNO+ 3 139.9898 0.73
140.9738 C6H2ClO2+ 2 140.9738 0.26
140.9976 C6H4ClNO+ 3 140.9976 0.33
141.9817 C6H3ClO2+ 2 141.9816 0.57
144.9926 C5H4ClNO2+ 3 144.9925 0.43
145.956 C5H2Cl2N+ 1 145.9559 0.68
146.0004 C5H5ClNO2+ 3 146.0003 0.26
146.9639 C5H3Cl2N+ 2 146.9637 0.98
147.9716 C5H4Cl2N+ 2 147.9715 0.13
148.0029 C7H2NO3+ 2 148.0029 0.14
148.9556 C5H3Cl2O+ 1 148.9555 0.63
155.0007 C6H4ClN2O+ 2 155.0007 0.02
155.9847 C6H3ClNO2+ 3 155.9847 0.3
156.9926 C6H4ClNO2+ 3 156.9925 0.46
158.0009 C3H8Cl2N2O+ 2 158.0008 0.7
158.9846 C6H4ClO3+ 2 158.9843 1.33
160.9877 C5H4ClNO3+ 2 160.9874 1.42
161.0239 C6H8ClNO2+ 3 161.0238 0.39
162.9826 C5H5Cl2N2+ 2 162.9824 0.92
163.9665 C5H4Cl2NO+ 2 163.9664 0.33
166.9663 C5H5Cl2O2+ 1 166.9661 1.37
172.9998 C7H6ClO3+ 2 173 -1.38
173.9509 C6H2Cl2NO+ 1 173.9508 0.66
175.9665 C6H4Cl2NO+ 2 175.9664 0.37
176.9505 C6H3Cl2O2+ 1 176.9505 0.5
180.9819 C6H7Cl2O2+ 1 180.9818 0.66
183.9798 C7H3ClNO3+ 2 183.9796 0.99
184.0037 C7H5ClN2O2+ 2 184.0034 1.65
184.9875 C7H4ClNO3+ 2 184.9874 0.64
191.9617 C6H4Cl2NO2+ 2 191.9614 1.82
201.9461 C7H2Cl2NO2+ 1 201.9457 1.78
202.9535 C10ClO3+ 2 202.953 2.23
219.9567 C7H4Cl2NO3+ 1 219.9563 2.12
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
50.0149 19045.6 11
51.0228 2576.6 1
52.0181 12784.7 8
53.0022 271010.4 170
54.0338 2177.3 1
55.0179 13368.6 8
55.0543 7016.4 4
56.0495 1996.7 1
57.0699 105122.4 65
59.976 5025.6 3
60.9839 7404.6 4
61.9793 19220.1 12
62.9632 290961.2 182
64.0182 38315 24
65.026 32232.4 20
66.01 2648 1
66.0338 32638.2 20
67.0178 17323.7 10
67.0542 6018.6 3
68.0131 17184.8 10
68.9971 2824.5 1
69.9924 71165.1 44
72.9839 163094.8 102
74.0965 1937 1
75.0103 6590.8 4
76.0181 125713.1 78
77.0021 14051.4 8
77.0259 5998.2 3
78.0338 63056.3 39
79.0178 6778.8 4
79.0542 2556.4 1
80.0131 5555.5 3
82.0287 18511.4 11
83.0365 1985.3 1
84.0805 1763.4 1
84.984 681149.3 427
85.9792 4908.8 3
85.9918 18698.1 11
86.9632 43808.6 27
87.9948 2070.1 1
88.9789 77734.1 48
90.0106 34818.7 21
91.0544 7898.8 4
92.0131 10893.3 6
93.021 64099.1 40
94.0288 749485.8 470
95.0128 27482.8 17
96.0444 1907.7 1
98.9996 3064.7 1
99.9949 77040 48
101.0027 183662.5 115
101.9867 154731 97
104.013 13186.2 8
104.9971 5780.3 3
105.0701 1675.6 1
106.0051 2691 1
106.0288 2032.5 1
108.9607 2665.6 1
109.9792 205365.2 128
110.987 7142.2 4
111.9949 93023.5 58
112.0394 16745.3 10
112.9789 1592158.8 999
113.9742 8599.8 5
113.9867 5470.9 3
118.0053 7506.6 4
118.945 2939.6 1
120.0081 46270.3 29
120.9607 298584.8 187
122.0237 311284.1 195
127.9898 130678 81
128.9976 1342542.4 842
129.9817 340152.7 213
130.0055 40095.9 25
131.0131 5477.1 3
131.9845 3070.4 1
135.9717 4801.6 3
138.982 6874.4 4
139.0062 6695.2 4
139.9899 21797.6 13
140.9738 641179.6 402
140.9976 37698.7 23
141.9817 6875.7 4
144.9926 5624.7 3
145.956 83274.1 52
146.0004 7948.8 4
146.9639 1608 1
147.9716 74373.8 46
148.0029 25251.3 15
148.9556 1487856.8 933
155.0007 5144.8 3
155.9847 96838.5 60
156.9926 64664.6 40
158.0009 1668.9 1
158.9846 2620.5 1
160.9877 9354.5 5
161.0239 5723.5 3
162.9826 6255.7 3
163.9665 69496.1 43
166.9663 14498.6 9
172.9998 2178.5 1
173.9509 223621 140
175.9665 2635 1
176.9505 526351.4 330
180.9819 4938.8 3
183.9798 26189.6 16
184.0037 13096.7 8
184.9875 690350.7 433
191.9617 2148.1 1
201.9461 7716.3 4
202.9535 21238.5 13
219.9567 1859.4 1
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