ACCESSION: MSBNK-Eawag-EQ370408
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0gz9-9100000000-85fb33144fe1a769d1a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.55
53.9974 C2NO+ 1 53.9974 0
55.0179 C3H3O+ 1 55.0178 0.89
56.0495 C3H6N+ 1 56.0495 0.97
57.0699 C4H9+ 1 57.0699 -0.47
59.9762 C2HCl+ 1 59.9761 1.01
60.984 C2H2Cl+ 1 60.984 0.26
61.9792 CHClN+ 1 61.9792 0.27
62.9632 CClO+ 1 62.9632 0.18
64.0182 C4H2N+ 1 64.0182 0.07
65.0022 C4HO+ 1 65.0022 0.29
65.026 C4H3N+ 1 65.026 -0.01
66.01 C4H2O+ 1 66.01 -0.24
66.0338 C4H4N+ 1 66.0338 0.22
67.0178 C4H3O+ 1 67.0178 0.13
68.0131 C3H2NO+ 1 68.0131 -0.15
68.997 C3HO2+ 1 68.9971 -1.68
69.9924 C2NO2+ 1 69.9924 0.22
72.9839 C3H2Cl+ 1 72.984 -0.19
73.9917 C3H3Cl+ 1 73.9918 -0.8
74.0964 C4H12N+ 1 74.0964 -0.48
75.0103 C5HN+ 1 75.0104 -0.41
76.0181 C5H2N+ 1 76.0182 -0.6
77.0021 C5HO+ 1 77.0022 -0.66
77.0259 C5H3N+ 1 77.026 -0.79
78.0102 C5H2O+ 2 78.01 2.1
78.0338 C5H4N+ 1 78.0338 -0.2
79.0178 C5H3O+ 1 79.0178 -0.77
82.945 CHCl2+ 1 82.945 0.46
83.9762 C4HCl+ 1 83.9761 0.49
84.9839 C4H2Cl+ 1 84.984 -0.05
85.9792 C3HClN+ 1 85.9792 -0.39
85.9918 C4H3Cl+ 1 85.9918 -0.11
86.9632 C3ClO+ 1 86.9632 0.24
88.9789 C3H2ClO+ 1 88.9789 0.01
90.0105 C3H5ClN+ 1 90.0105 -0.26
91.0541 C7H7+ 1 91.0542 -1.17
92.0132 C5H2NO+ 2 92.0131 1.09
93.021 C5H3NO+ 2 93.0209 0.91
94.0288 C5H4NO+ 2 94.0287 0.32
95.0128 C5H3O2+ 2 95.0128 0.15
96.984 C5H2Cl+ 1 96.984 0.47
99.9949 C4H3ClN+ 1 99.9949 0.37
101.0027 C4H4ClN+ 1 101.0027 0.41
101.9867 C4H3ClO+ 2 101.9867 0.16
104.013 C6H2NO+ 1 104.0131 -0.58
106.0288 C6H4NO+ 2 106.0287 0.09
106.945 C3HCl2+ 1 106.945 -0.2
109.9792 C5HClN+ 1 109.9792 0.24
110.9871 C5H2ClN+ 1 110.987 0.38
111.9949 C5H3ClN+ 2 111.9949 0.15
112.0393 C5H6NO2+ 2 112.0393 0.4
112.9789 C5H2ClO+ 2 112.9789 -0.08
114.0104 C5H5ClN+ 2 114.0105 -1.26
118.9449 C4HCl2+ 1 118.945 -0.69
119.953 C4H2Cl2+ 1 119.9528 1.78
120.9607 C4H3Cl2+ 1 120.9606 0.15
122.0237 C6H4NO2+ 2 122.0237 0.04
127.9898 C5H3ClNO+ 3 127.9898 0.56
128.9976 C5H4ClNO+ 3 128.9976 -0.1
129.9817 C5H3ClO2+ 2 129.9816 0.86
130.0056 C5H5ClNO+ 3 130.0054 1.17
140.9737 C6H2ClO2+ 2 140.9738 -0.24
148.9557 C5H3Cl2O+ 1 148.9555 0.76
160.9872 C5H4ClNO3+ 2 160.9874 -1.26
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
50.0151 149583.4 107
51.023 21855.9 15
52.0182 36503.7 26
53.0022 884392.3 634
53.9974 8563.7 6
55.0179 14781.9 10
56.0495 12308 8
57.0699 11559.4 8
59.9762 6044.2 4
60.984 103938.3 74
61.9792 57533.9 41
62.9632 788341.7 565
64.0182 55530.4 39
65.0022 28246 20
65.026 95849.4 68
66.01 25884.2 18
66.0338 225401.5 161
67.0178 58185.9 41
68.0131 87421.4 62
68.997 7787.6 5
69.9924 44023.2 31
72.9839 200687 143
73.9917 11884.8 8
74.0964 1637.7 1
75.0103 194669.1 139
76.0181 506618.5 363
77.0021 71391.8 51
77.0259 13140.4 9
78.0102 10862.2 7
78.0338 60752.4 43
79.0178 18995.5 13
82.945 5347.4 3
83.9762 20992.7 15
84.9839 1392352.4 999
85.9792 19966.1 14
85.9918 28212.5 20
86.9632 280323.4 201
88.9789 191282.8 137
90.0105 2348.7 1
91.0541 4975.1 3
92.0132 1752.6 1
93.021 10237 7
94.0288 468867.7 336
95.0128 52077.3 37
96.984 5286 3
99.9949 7853 5
101.0027 68048.6 48
101.9867 96874.7 69
104.013 2419.2 1
106.0288 1529 1
106.945 15430.1 11
109.9792 152089.3 109
110.9871 20129.6 14
111.9949 34020.7 24
112.0393 11531.7 8
112.9789 180272.7 129
114.0104 2347.3 1
118.9449 5340.2 3
119.953 1518.6 1
120.9607 43007.6 30
122.0237 15031.6 10
127.9898 11390.6 8
128.9976 20976 15
129.9817 12559.4 9
130.0056 6040.9 4
140.9737 4257.2 3
148.9557 25988.2 18
160.9872 1651.8 1
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