ACCESSION: MSBNK-Athens_Univ-AU262603
RECORD_TITLE: Oxadiazone; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.372 min
AC$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$SPLASH: splash10-00wa-0891000000-19e7d14ed29d1e4056e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.996 C8HO2+ 3 128.9971 -8.22
139.0033 C3H6ClNO3+ 4 139.0031 1.32
139.9888 C9O2+ 4 139.9893 -3.72
140.9727 C6H2ClO2+ 2 140.9738 -7.61
147.971 C5H4Cl2N+ 3 147.9715 -3.91
148.9548 C5H3Cl2O+ 2 148.9555 -5.01
149.9682 C5H4Cl[37]ClN+ 1 149.9691 -6.13
150.9512 C5H3Cl[37]ClO+ 1 150.9531 -12.64
154.9971 Cl2H9N2O3+ 3 154.9985 -8.88
155.9836 C3H6Cl2N2O+ 3 155.9852 -9.79
157.9797 C3H6Cl[37]ClN2O+ 1 157.9828 -19.66
173.9492 C6H2Cl2NO+ 1 173.9508 -9.4
175.9461 C6H2Cl[37]ClNO+ 1 175.9484 -12.78
175.9659 C9HClO2+ 2 175.966 -0.56
176.9492 C6H3Cl2O2+ 1 176.9505 -7.36
177.9525 C5[13]CH3Cl2O2+ 1 177.9544 -10.46
178.9464 C6H3Cl[37]ClO2+ 1 178.9481 -9.02
179.9492 C4H2Cl2N2O2+ 2 179.9488 2.57
182.9943 C10HNO3+ 3 182.9951 -4.26
183.9782 C7H3ClNO3+ 3 183.9796 -7.76
184.002 C10H2NO3+ 4 184.0029 -5.26
184.9862 C7H4ClNO3+ 3 184.9874 -6.52
185.9776 C7H3[37]ClNO3+ 1 185.9772 2.32
185.9895 C6[13]CH4ClNO3+ 1 185.9913 -9.83
186.9828 C7H4[37]ClNO3+ 1 186.985 -11.83
187.9865 C4H8Cl2NO3+ 4 187.9876 -5.73
195.0685 C10H12ClN2+ 5 195.0684 0.84
201.9454 C7H2Cl2NO2+ 1 201.9457 -1.73
202.9501 C10ClO3+ 2 202.953 -14.46
202.9743 C10H2ClNO2+ 2 202.9769 -12.51
203.9412 C7H2Cl[37]ClNO2+ 1 203.9433 -10.57
204.9481 C10[37]ClO3+ 1 204.9506 -12.64
207.0314 C13H5NO2+ 4 207.0315 -0.35
218.9705 C10H2ClNO3+ 3 218.9718 -5.93
219.9554 C7H4Cl2NO3+ 2 219.9563 -4.11
220.959 C6[13]CH4Cl2NO3+ 1 220.9602 -5.17
221.9523 C7H4Cl[37]ClNO3+ 1 221.9539 -7.21
222.9554 C13ClO2+ 2 222.9581 -12.08
223.0625 C14H9NO2+ 4 223.0628 -1.42
223.9527 C9H2Cl2N2O+ 1 223.9539 -5.07
224.0668 C5H18Cl2N2O3+ 3 224.0689 -9.4
225.0417 C13H7NO3+ 4 225.042 -1.52
226.0423 C14H9ClN+ 4 226.0418 2.13
233.0376 C10H13Cl2NO+ 3 233.0369 3.32
237.0783 C15H11NO2+ 4 237.0784 -0.34
238.0808 C14[13]CH11NO2+ 1 238.0823 -6.23
239.0733 C9H17Cl2N2O+ 3 239.0712 8.55
246.964 C8H5Cl2N2O3+ 4 246.9672 -12.69
265.0184 C14H11Cl2O+ 3 265.0181 0.97
266.9993 C13H9Cl2O2+ 2 266.9974 7.05
281.0508 C15H15Cl2O+ 2 281.0494 4.78
282.0514 C10H16Cl2N2O3+ 3 282.0532 -6.46
283.0293 C15H8ClN2O2+ 2 283.0269 8.59
284.0288 C14[13]CH8ClN2O2+ 1 284.0308 -6.95
285.0229 C15H8[37]ClN2O2+ 1 285.0245 -5.71
285.0316 C15H8[37]ClN2O2+ 1 285.0245 24.85
299.0608 C15H17Cl2O2+ 1 299.06 2.61
300.0618 C15H18Cl2O2+ 2 300.0678 -20.14
301.0592 C14H17Cl2NO2+ 1 301.0631 -12.79
303.0284 C12H13Cl2N2O3+ 1 303.0298 -4.6
304.0334 C11[13]CH13Cl2N2O3+ 1 304.0337 -0.95
305.0263 C12H13Cl[37]ClN2O3+ 1 305.0274 -3.5
345.0719 C15H19Cl2N2O3+ 1 345.0767 -13.94
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
128.996 524 14
139.0033 356 9
139.9888 416 11
140.9727 740 19
147.971 840 22
148.9548 2316 62
149.9682 524 14
150.9512 1448 39
154.9971 320 8
155.9836 944 25
157.9797 532 14
173.9492 1300 35
175.9461 860 23
175.9659 1608 43
176.9492 29184 786
177.9525 2092 56
178.9464 16456 443
179.9492 652 17
182.9943 1528 41
183.9782 8584 231
184.002 628 16
184.9862 33196 894
185.9776 2292 61
185.9895 3428 92
186.9828 7548 203
187.9865 432 11
195.0685 304 8
201.9454 2748 74
202.9501 1064 28
202.9743 588 15
203.9412 1596 43
204.9481 488 13
207.0314 304 8
218.9705 620 16
219.9554 37060 999
220.959 4016 108
221.9523 20164 543
222.9554 1116 30
223.0625 1636 44
223.9527 344 9
224.0668 500 13
225.0417 3184 85
226.0423 908 24
233.0376 484 13
237.0783 2244 60
238.0808 548 14
239.0733 352 9
246.964 352 9
265.0184 340 9
266.9993 564 15
281.0508 2648 71
282.0514 852 22
283.0293 2780 74
284.0288 588 15
285.0229 356 9
285.0316 316 8
299.0608 34028 917
300.0618 9688 261
301.0592 3828 103
303.0284 3296 88
304.0334 664 17
305.0263 2168 58
345.0719 364 9
//
