ACCESSION: MSBNK-Athens_Univ-AU262605
RECORD_TITLE: Oxadiazone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2626
CH$NAME: Oxadiazone
CH$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: 344.0694478
CH$SMILES: CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.383 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 362.1029
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0059-0930000000-1450bcf7c04f67b83527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.9778 C2H5Cl2N+ 2 112.9794 -14.13
114.9756 C2H5Cl[37]ClN+ 1 114.977 -11.65
120.9597 C4H3Cl2+ 1 120.9606 -7.37
122.0229 C6H4NO2+ 2 122.0237 -6.48
122.9572 C4H3Cl[37]Cl+ 1 122.9582 -8.36
127.9895 C8O2+ 3 127.9893 1.67
128.9961 C5H4ClNO+ 3 128.9976 -11.25
129.9809 C5H3ClO2+ 2 129.9816 -5.57
129.9998 C4[13]CH4ClNO+ 1 130.0015 -13.3
130.9929 C5H4[37]ClNO+ 1 130.9952 -17.85
131.9763 C5H3[37]ClO2+ 1 131.9792 -22.18
139.9893 C9O2+ 4 139.9893 0.46
140.9725 C6H2ClO2+ 2 140.9738 -8.88
140.9942 Cl2H9NO3+ 3 140.9954 -8.69
141.9742 C5[13]CH2ClO2+ 1 141.9777 -24.35
142.9699 C6H2[37]ClO2+ 1 142.9714 -10.4
145.9538 C2H4Cl2O3+ 2 145.9532 4.19
147.9695 C2H6Cl2O3+ 4 147.9689 4.29
148.0019 C7H2NO3+ 3 148.0029 -7.08
148.954 C5H3Cl2O+ 2 148.9555 -10.5
149.9587 C4[13]CH3Cl2O+ 1 149.9594 -4.99
150.9514 C5H3Cl[37]ClO+ 1 150.9531 -11.81
155.9831 C6H3ClNO2+ 3 155.9847 -10.28
156.9911 C9HO3+ 3 156.992 -6.16
157.9814 C6H3[37]ClNO2+ 1 157.9823 -5.44
163.9648 C5H4Cl2NO+ 2 163.9664 -10.04
165.9632 C5H4Cl[37]ClNO+ 1 165.964 -5.17
173.9495 C6H2Cl2NO+ 1 173.9508 -7.62
175.9459 C6H2Cl[37]ClNO+ 1 175.9484 -14.42
176.9488 C6H3Cl2O2+ 1 176.9505 -9.63
177.953 C5[13]CH3Cl2O2+ 1 177.9544 -7.73
178.9455 C6H3Cl[37]ClO2+ 1 178.9481 -14.23
179.9498 C4H2Cl2N2O2+ 2 179.9488 5.51
183.9782 C7H3ClNO3+ 3 183.9796 -7.45
184.0009 C10H2NO3+ 3 184.0029 -10.77
184.9862 C7H4ClNO3+ 3 184.9874 -6.77
185.9764 C7H3[37]ClNO3+ 1 185.9772 -4.41
185.9897 C6[13]CH4ClNO3+ 1 185.9913 -8.93
186.9833 C7H4[37]ClNO3+ 1 186.985 -9.1
191 C12HNO2+ 4 191.0002 -1.09
201.944 C7H2Cl2NO2+ 1 201.9457 -8.5
202.9518 C10ClO3+ 2 202.953 -5.99
204.9495 C10[37]ClO3+ 1 204.9506 -5.8
207.0309 C13H5NO2+ 4 207.0315 -2.95
209.01 C12H3NO3+ 4 209.0107 -3.45
219.9566 C7H4Cl2NO3+ 2 219.9563 1.43
221.95 C7H4Cl[37]ClNO3+ 1 221.9539 -17.24
223.0258 C13H5NO3+ 4 223.0264 -2.76
223.0628 C14H9NO2+ 4 223.0628 0.08
225.0412 C13H7NO3+ 4 225.042 -3.55
226.0407 C12[13]CH7NO3+ 1 226.0459 -23.28
227.0221 C14H8ClO+ 5 227.0258 -16.46
228.0195 C7H12Cl2NO3+ 3 228.0189 2.76
229.0023 C14HN2O2+ 3 229.0033 -4.38
229.0217 C14H8[37]ClO+ 1 229.0234 -7.71
237.08 C11H19Cl2O+ 4 237.0807 -3.01
248.9867 C13H7Cl2O+ 3 248.9868 -0.68
249.9903 C8H8Cl2N2O3+ 3 249.9906 -1.32
265.0195 C14H11Cl2O+ 3 265.0181 4.93
266.9974 C13H9Cl2O2+ 2 266.9974 0.08
267.9982 C14H5ClN2O2+ 3 268.0034 -19.36
268.9981 C15H6ClO3+ 2 269 -7.06
281.0491 C15H15Cl2O+ 2 281.0494 -1.17
283.0293 C15H8ClN2O2+ 2 283.0269 8.71
284.0291 C13H12Cl2NO2+ 2 284.024 18.09
285.008 C13H11Cl2O3+ 2 285.008 0.15
285.0277 C15H8[37]ClN2O2+ 1 285.0245 11.16
299.0638 C15H17Cl2O2+ 2 299.06 12.72
300.0612 C14H16Cl2NO2+ 2 300.0553 19.86
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
112.9778 556 25
114.9756 476 22
120.9597 480 22
122.0229 868 40
122.9572 312 14
127.9895 808 37
128.9961 5400 252
129.9809 1152 53
129.9998 484 22
130.9929 1424 66
131.9763 360 16
139.9893 408 19
140.9725 4604 215
140.9942 516 24
141.9742 428 19
142.9699 1396 65
145.9538 480 22
147.9695 748 34
148.0019 612 28
148.954 10752 502
149.9587 728 34
150.9514 6040 282
155.9831 2792 130
156.9911 760 35
157.9814 520 24
163.9648 568 26
165.9632 448 20
173.9495 3412 159
175.9459 1864 87
176.9488 15164 708
177.953 1100 51
178.9455 9072 423
179.9498 564 26
183.9782 1720 80
184.0009 736 34
184.9862 21384 999
185.9764 520 24
185.9897 2240 104
186.9833 5432 253
191 332 15
201.944 528 24
202.9518 1408 65
204.9495 476 22
207.0309 784 36
209.01 700 32
219.9566 704 32
221.95 444 20
223.0258 544 25
223.0628 1392 65
225.0412 6696 312
226.0407 1492 69
227.0221 2080 97
228.0195 672 31
229.0023 608 28
229.0217 304 14
237.08 312 14
248.9867 1088 50
249.9903 412 19
265.0195 960 44
266.9974 7464 348
267.9982 1884 88
268.9981 608 28
281.0491 408 19
283.0293 4624 216
284.0291 1460 68
285.008 544 25
285.0277 588 27
299.0638 1380 64
300.0612 432 20
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