ACCESSION: MSBNK-Athens_Univ-AU262606
RECORD_TITLE: Oxadiazone; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.8 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 Ramp 22.5-33.8 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$CHROMATOGRAPHY: RETENTION_TIME 12.389 min
AC$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 362.1032
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$SPLASH: splash10-0gea-0592000000-aca1c07b79db9f63a205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0696 C4H9+ 1 57.0699 -5.34
140.9719 C6H2ClO2+ 2 140.9738 -13.19
147.9705 C8HClO+ 4 147.971 -3.77
148.9554 C5H3Cl2O+ 1 148.9555 -0.9
155.9842 C9O3+ 3 155.9842 0.19
173.9485 C6H2Cl2NO+ 1 173.9508 -13.43
175.9478 C6H2Cl[37]ClNO+ 1 175.9484 -3.36
175.9652 C9HClO2+ 2 175.966 -4.57
176.9498 C6H3Cl2O2+ 1 176.9505 -3.93
177.9543 C5[13]CH3Cl2O2+ 1 177.9544 -0.37
178.9467 C6H3Cl[37]ClO2+ 1 178.9481 -7.74
179.952 C9H2Cl2+ 2 179.9528 -4.57
180.9431 C5H3Cl2O3+ 1 180.9454 -12.31
182.9943 C10HNO3+ 3 182.9951 -4.38
183.9782 C7H3ClNO3+ 3 183.9796 -7.48
184.0037 C7H5ClN2O2+ 5 184.0034 1.77
184.9868 C7H4ClNO3+ 3 184.9874 -3.42
185.9754 C7H3[37]ClNO3+ 1 185.9772 -9.61
185.9878 C6[13]CH4ClNO3+ 1 185.9913 -18.72
186.9841 C7H4[37]ClNO3+ 1 186.985 -5.12
187.9849 C4H8Cl2NO3+ 2 187.9876 -14.48
191.9588 C9HClO3+ 2 191.9609 -10.87
195.0665 C4H17Cl2N2O2+ 5 195.0662 1.55
201.9458 C7H2Cl2NO2+ 1 201.9457 0.4
202.9505 C7H3Cl2NO2+ 2 202.9535 -14.93
202.978 C7H5Cl2N2O+ 2 202.9773 3.42
203.9422 C7H2Cl[37]ClNO2+ 1 203.9433 -5.57
204.9506 C7H3Cl[37]ClNO2+ 1 204.9511 -2.81
218.9708 C10H2ClNO3+ 4 218.9718 -4.35
219.956 C7H4Cl2NO3+ 2 219.9563 -1.18
220.9594 C6[13]CH4Cl2NO3+ 1 220.9602 -3.47
221.9528 C7H4Cl[37]ClNO3+ 1 221.9539 -4.74
222.956 C13ClO2+ 2 222.9581 -9.42
223.0625 C14H9NO2+ 4 223.0628 -1.03
225.0424 C15H10Cl+ 4 225.0466 -18.64
226.0431 C14H9ClN+ 3 226.0418 5.73
227.022 C9H8ClN2O3+ 5 227.0218 0.69
227.0429 C15H10[37]Cl+ 1 227.0442 -5.67
237.0792 C12H14ClN2O+ 4 237.0789 1.33
238.0755 C13H15ClO2+ 3 238.0755 0.14
239.0759 C12H14[37]ClN2O+ 1 239.0765 -2.74
259.0423 C11H13Cl2N2O+ 2 259.0399 8.94
261.0363 C11H13Cl[37]ClN2O+ 1 261.0375 -4.76
265.0176 C14H11Cl2O+ 3 265.0181 -2.15
267.0011 C13H9Cl2O2+ 2 266.9974 13.96
281.0507 C15H15Cl2O+ 2 281.0494 4.3
282.0559 C14[13]CH15Cl2O+ 1 282.0534 8.88
283.0296 C15H8ClN2O2+ 2 283.0269 9.59
284.0334 C15H9ClN2O2+ 2 284.0347 -4.75
285.0283 C15H8[37]ClN2O2+ 1 285.0245 13.45
297.0822 C11H19Cl2N2O3+ 1 297.0767 18.45
298.0856 C10[13]CH19Cl2N2O3+ 1 298.0806 16.77
299.0614 C15H17Cl2O2+ 1 299.06 4.79
300.0618 C14[13]CH17Cl2O2+ 1 300.0639 -6.92
301.0599 C14H17Cl2NO2+ 1 301.0631 -10.73
303.0295 C12H13Cl2N2O3+ 1 303.0298 -0.98
304.0338 C11[13]CH13Cl2N2O3+ 1 304.0337 0.34
305.0281 C12H13Cl[37]ClN2O3+ 1 305.0274 2.53
306.0306 C15H12Cl2N2O+ 1 306.0321 -4.98
345.0778 C15H19Cl2N2O3+ 1 345.0767 3.17
346.0813 C14[13]CH19Cl2N2O3+ 1 346.0806 1.85
347.0755 C15H19Cl[37]ClN2O3+ 1 347.0743 3.26
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
57.0696 1856 48
140.9719 496 12
147.9705 756 19
148.9554 680 17
155.9842 1024 26
173.9485 756 19
175.9478 752 19
175.9652 1364 35
176.9498 20360 530
177.9543 1292 33
178.9467 10316 268
179.952 600 15
180.9431 348 9
182.9943 696 18
183.9782 6056 157
184.0037 504 13
184.9868 25056 653
185.9754 968 25
185.9878 1788 46
186.9841 4856 126
187.9849 384 10
191.9588 352 9
195.0665 348 9
201.9458 1940 50
202.9505 608 15
202.978 316 8
203.9422 1416 36
204.9506 328 8
218.9708 936 24
219.956 38324 999
220.9594 2920 76
221.9528 19044 496
222.956 1672 43
223.0625 1732 45
225.0424 2916 76
226.0431 588 15
227.022 544 14
227.0429 548 14
237.0792 1288 33
238.0755 312 8
239.0759 372 9
259.0423 396 10
261.0363 336 8
265.0176 364 9
267.0011 460 11
281.0507 2116 55
282.0559 420 10
283.0296 2440 63
284.0334 720 18
285.0283 544 14
297.0822 1368 35
298.0856 324 8
299.0614 36640 955
300.0618 7728 201
301.0599 4152 108
303.0295 11656 303
304.0338 1412 36
305.0281 6552 170
306.0306 644 16
345.0778 2756 71
346.0813 552 14
347.0755 1456 37
//
