ACCESSION: MSBNK-Athens_Univ-AU262602
RECORD_TITLE: Oxadiazone; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 12.373 min
AC$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 362.1033
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$SPLASH: splash10-0fxt-0196000000-07db7a1e199c8812859b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0848 C6H13O3+ 3 133.0859 -8.58
148.9544 C5H3Cl2O+ 2 148.9555 -7.79
174.9911 C5H4ClN2O3+ 4 174.9905 3.43
175.9657 C9HClO2+ 2 175.966 -1.35
176.9493 C6H3Cl2O2+ 1 176.9505 -6.56
177.9565 C5[13]CH3Cl2O2+ 1 177.9544 12.06
178.9468 C6H3Cl[37]ClO2+ 1 178.9481 -7.3
182.9948 C10HNO3+ 3 182.9951 -1.57
183.9779 C7H3ClNO3+ 3 183.9796 -9.13
184.9862 C7H4ClNO3+ 3 184.9874 -6.62
185.9771 C7H3[37]ClNO3+ 1 185.9772 -0.42
185.9906 C6[13]CH4ClNO3+ 1 185.9913 -4.17
186.9835 C7H4[37]ClNO3+ 1 186.985 -7.97
195.0676 C13H9NO+ 5 195.0679 -1.54
201.9435 C7H2Cl2NO2+ 1 201.9457 -11.02
203.9428 C7H2Cl[37]ClNO2+ 1 203.9433 -2.38
218.9699 C10H2ClNO3+ 3 218.9718 -8.35
219.9556 C7H4Cl2NO3+ 2 219.9563 -3.01
220.9587 C6[13]CH4Cl2NO3+ 1 220.9602 -6.59
221.9522 C7H4Cl[37]ClNO3+ 1 221.9539 -7.59
222.9558 C13ClO2+ 2 222.9581 -10.49
223.0643 C10H17Cl2O+ 4 223.0651 -3.77
223.9484 C9H2Cl2N2O+ 1 223.9539 -24.39
224.0656 C5H18Cl2N2O3+ 4 224.0689 -14.53
225.0432 C10H10ClN2O2+ 4 225.0425 3
237.0764 C6H19Cl2N2O3+ 4 237.0767 -1.33
239.0578 C14H9NO3+ 3 239.0577 0.4
250.9996 C8H9Cl2N2O3+ 3 250.9985 4.36
252.9957 C8H9Cl[37]ClN2O3+ 1 252.9961 -1.36
259.0399 C11H13Cl2N2O+ 2 259.0399 -0.02
261.0329 C11H13Cl[37]ClN2O+ 1 261.0375 -17.84
267.0491 C12H12ClN2O3+ 3 267.0531 -14.85
281.0505 C15H15Cl2O+ 2 281.0494 3.84
282.0512 C14[13]CH15Cl2O+ 1 282.0534 -7.55
283.0319 C14H13Cl2O2+ 2 283.0287 11.27
283.0477 C14H15Cl2NO+ 1 283.0525 -17.1
297.0818 C11H19Cl2N2O3+ 1 297.0767 17.05
299.0614 C15H17Cl2O2+ 1 299.06 4.48
300.0622 C14[13]CH17Cl2O2+ 1 300.0639 -5.84
301.0582 C14H17Cl2NO2+ 1 301.0631 -16.16
303.0295 C12H13Cl2N2O3+ 1 303.0298 -1.06
304.0329 C11[13]CH13Cl2N2O3+ 1 304.0337 -2.59
305.0264 C12H13Cl[37]ClN2O3+ 1 305.0274 -3.07
306.0307 C15H12Cl2N2O+ 1 306.0321 -4.51
323.0383 C15H13Cl2N2O2+ 1 323.0349 10.6
328.0769 C15H18Cl2N2O2+ 1 328.074 8.91
345.0763 C15H19Cl2N2O3+ 1 345.0767 -1.27
346.0797 C14[13]CH19Cl2N2O3+ 1 346.0806 -2.64
347.0744 C15H19Cl[37]ClN2O3+ 1 347.0743 0.12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
133.0848 432 8
148.9544 336 6
174.9911 720 14
175.9657 872 17
176.9493 6044 123
177.9565 484 9
178.9468 3500 71
182.9948 1052 21
183.9779 1872 38
184.9862 6880 140
185.9771 372 7
185.9906 356 7
186.9835 1324 26
195.0676 356 7
201.9435 516 10
203.9428 456 9
218.9699 1056 21
219.9556 49016 999
220.9587 3768 76
221.9522 27484 560
222.9558 1700 34
223.0643 2064 42
223.9484 332 6
224.0656 844 17
225.0432 536 10
237.0764 1344 27
239.0578 428 8
250.9996 332 6
252.9957 320 6
259.0399 660 13
261.0329 556 11
267.0491 528 10
281.0505 2292 46
282.0512 564 11
283.0319 376 7
283.0477 320 6
297.0818 7948 161
299.0614 30008 611
300.0622 8272 168
301.0582 3148 64
303.0295 38356 781
304.0329 4648 94
305.0264 22028 448
306.0307 2332 47
323.0383 656 13
328.0769 320 6
345.0763 10092 205
346.0797 2196 44
347.0744 6104 124
//
