ACCESSION: MSBNK-Eawag-EQ370407
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-01qc-9400000000-9e43ddb2d7ede90b2e14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.09
53.0022 C3HO+ 1 53.0022 0.73
53.9975 C2NO+ 1 53.9974 0.74
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.24
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 0.41
59.0492 C3H7O+ 1 59.0491 0.83
59.976 C2HCl+ 1 59.9761 -2.65
60.984 C2H2Cl+ 1 60.984 0.1
61.9792 CHClN+ 1 61.9792 0.11
62.9632 CClO+ 1 62.9632 0.18
64.0182 C4H2N+ 1 64.0182 0.23
65.0022 C4HO+ 1 65.0022 -0.17
65.026 C4H3N+ 1 65.026 0.15
66.01 C4H2O+ 1 66.01 0.06
66.0338 C4H4N+ 1 66.0338 0.22
67.0179 C4H3O+ 1 67.0178 0.28
68.0131 C3H2NO+ 1 68.0131 -0.15
68.9971 C3HO2+ 1 68.9971 0.06
69.9924 C2NO2+ 1 69.9924 -0.07
72.9839 C3H2Cl+ 1 72.984 -0.19
73.9918 C3H3Cl+ 1 73.9918 0.28
74.0964 C4H12N+ 1 74.0964 -0.08
75.0103 C5HN+ 1 75.0104 -0.41
76.0182 C5H2N+ 1 76.0182 -0.34
77.0021 C5HO+ 1 77.0022 -0.66
77.026 C5H3N+ 1 77.026 -0.53
78.0101 C5H2O+ 2 78.01 1.33
78.0338 C5H4N+ 1 78.0338 0.06
79.0178 C5H3O+ 1 79.0178 -0.65
80.0131 C4H2NO+ 1 80.0131 -0.5
82.0288 C4H4NO+ 1 82.0287 0.12
82.9452 CHCl2+ 1 82.945 2.27
83.9762 C4HCl+ 1 83.9761 0.25
84.984 C4H2Cl+ 1 84.984 0.07
85.9792 C3HClN+ 1 85.9792 -0.04
85.9917 C4H3Cl+ 1 85.9918 -0.46
86.9633 C3ClO+ 1 86.9632 0.36
87.9948 C3H3ClN+ 1 87.9949 -0.38
88.9789 C3H2ClO+ 1 88.9789 0.13
90.0106 C3H5ClN+ 1 90.0105 0.74
91.0542 C7H7+ 1 91.0542 0.04
92.0131 C5H2NO+ 2 92.0131 0.43
93.021 C5H3NO+ 2 93.0209 1.02
94.0288 C5H4NO+ 2 94.0287 0.42
95.0128 C5H3O2+ 1 95.0128 0.04
96.0444 C5H6NO+ 1 96.0444 0
96.9837 C5H2Cl+ 1 96.984 -2.21
99.9948 C4H3ClN+ 2 99.9949 -0.33
101.0027 C4H4ClN+ 1 101.0027 0.41
101.9867 C4H3ClO+ 2 101.9867 0.26
104.013 C6H2NO+ 1 104.0131 -0.77
106.0048 C6H2O2+ 1 106.0049 -1.23
106.0287 C6H4NO+ 2 106.0287 -0.19
106.9451 C3HCl2+ 1 106.945 1.2
108.9607 C3H3Cl2+ 1 108.9606 0.35
109.9792 C5HClN+ 1 109.9792 0.43
110.987 C5H2ClN+ 1 110.987 0.11
111.9949 C5H3ClN+ 2 111.9949 0.15
112.0393 C5H6NO2+ 2 112.0393 0.14
112.9789 C5H2ClO+ 2 112.9789 0.01
113.974 C4HClNO+ 2 113.9741 -0.68
118.9451 C4HCl2+ 1 118.945 0.91
119.953 C4H2Cl2+ 1 119.9528 1.44
120.0081 C6H2NO2+ 2 120.008 0.88
120.9607 C4H3Cl2+ 1 120.9606 0.32
122.0237 C6H4NO2+ 2 122.0237 0.12
127.9898 C5H3ClNO+ 3 127.9898 0.17
128.9976 C5H4ClNO+ 3 128.9976 0.06
129.9817 C5H3ClO2+ 2 129.9816 0.63
130.0054 C5H5ClNO+ 3 130.0054 0.17
130.945 C5HCl2+ 1 130.945 0.06
139.9898 C6H3ClNO+ 3 139.9898 0.09
140.9738 C6H2ClO2+ 2 140.9738 0.26
140.9977 C6H4ClNO+ 3 140.9976 0.97
144.9927 C5H4ClNO2+ 3 144.9925 1.05
145.9559 C5H2Cl2N+ 1 145.9559 0.06
147.9715 C5H4Cl2N+ 2 147.9715 -0.28
148.9556 C5H3Cl2O+ 1 148.9555 0.63
160.9875 C5H4ClNO3+ 2 160.9874 0.3
163.9664 C5H4Cl2NO+ 2 163.9664 -0.46
166.9664 C5H5Cl2O2+ 1 166.9661 1.49
173.9511 C6H2Cl2NO+ 1 173.9508 1.46
176.9505 C6H3Cl2O2+ 1 176.9505 0.28
184.9875 C7H4ClNO3+ 2 184.9874 0.53
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
50.0151 54002.6 32
51.023 5452.7 3
52.0182 18900 11
53.0022 695246.2 412
53.9975 5819.1 3
54.0338 1779.5 1
55.0179 17065.9 10
55.0542 2986.9 1
56.0495 14912.5 8
57.0699 40945.4 24
59.0492 1813.4 1
59.976 1792.5 1
60.984 32305.9 19
61.9792 53838.9 31
62.9632 760109.9 450
64.0182 59230.5 35
65.0022 7712.8 4
65.026 103389 61
66.01 16624.9 9
66.0338 174341.2 103
67.0179 60332.3 35
68.0131 54127.3 32
68.9971 5137.9 3
69.9924 61374 36
72.9839 226673 134
73.9918 12498.6 7
74.0964 2296.1 1
75.0103 72279.3 42
76.0182 303777.4 180
77.0021 57811.5 34
77.026 14552.2 8
78.0101 8355.5 4
78.0338 88313.1 52
79.0178 22324.5 13
80.0131 1709.5 1
82.0288 4620 2
82.9452 1787 1
83.9762 6660.6 3
84.984 1685796.5 999
85.9792 17475.4 10
85.9917 44883.6 26
86.9633 174590.5 103
87.9948 4701 2
88.9789 219981 130
90.0106 9222.7 5
91.0542 5599.3 3
92.0131 8465.5 5
93.021 49229.5 29
94.0288 1164940.8 690
95.0128 68429.7 40
96.0444 2708.2 1
96.9837 2191.7 1
99.9948 44222.4 26
101.0027 206694.4 122
101.9867 207719.8 123
104.013 10019.7 5
106.0048 1843 1
106.0287 6172.7 3
106.9451 9114.5 5
108.9607 2946.3 1
109.9792 286782.8 169
110.987 27585.6 16
111.9949 74573.7 44
112.0393 16647.6 9
112.9789 872967.5 517
113.974 2734.7 1
118.9451 8171.4 4
119.953 2069.5 1
120.0081 7157.1 4
120.9607 191096.1 113
122.0237 106657.2 63
127.9898 48441.4 28
128.9976 301041.9 178
129.9817 121077.6 71
130.0054 14621.8 8
130.945 2407.9 1
139.9898 11215.7 6
140.9738 70043.9 41
140.9977 8466.8 5
144.9927 2825.3 1
145.9559 18809.2 11
147.9715 16698.5 9
148.9556 304436.2 180
160.9875 5663.4 3
163.9664 9224.2 5
166.9664 4536.3 2
173.9511 19636.3 11
176.9505 14486.2 8
184.9875 16640.4 9
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