ACCESSION: MSBNK-Athens_Univ-AU262601
RECORD_TITLE: Oxadiazone; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 12.407 min
AC$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 362.1036
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$SPLASH: splash10-0002-0039000000-617dcb7e22bddb5690f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
219.9557 C7H4Cl2NO3+ 2 219.9563 -2.6
221.9533 C7H4Cl[37]ClNO3+ 1 221.9539 -2.68
223.0631 C11H12ClN2O+ 4 223.0633 -0.73
237.0795 C12H14ClN2O+ 4 237.0789 2.51
250.9992 C8H9Cl2N2O3+ 3 250.9985 2.98
297.0821 C11H19Cl2N2O3+ 1 297.0767 18.1
298.0833 C15H18Cl2NO+ 1 298.076 24.52
299.0632 C15H17Cl2O2+ 1 299.06 10.71
299.0766 C14H17Cl2N2O+ 2 299.0712 17.76
300.0582 C14[13]CH17Cl2O2+ 1 300.0639 -19.14
301.0602 C14H17Cl2NO2+ 1 301.0631 -9.68
303.0294 C12H13Cl2N2O3+ 1 303.0298 -1.25
304.0317 C11[13]CH13Cl2N2O3+ 1 304.0337 -6.51
305.0268 C12H13Cl[37]ClN2O3+ 1 305.0274 -1.87
306.0289 C15H12Cl2N2O+ 1 306.0321 -10.52
323.041 C15H13Cl2N2O2+ 1 323.0349 19.12
345.0766 C15H19Cl2N2O3+ 1 345.0767 -0.42
346.08 C14[13]CH19Cl2N2O3+ 1 346.0806 -1.72
347.0739 C15H19Cl[37]ClN2O3+ 1 347.0743 -1.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
219.9557 1484 45
221.9533 660 20
223.0631 564 17
237.0795 856 26
250.9992 316 9
297.0821 24056 732
298.0833 6608 201
299.0632 2500 76
299.0766 2340 71
300.0582 568 17
301.0602 376 11
303.0294 20948 637
304.0317 2392 72
305.0268 12828 390
306.0289 944 28
323.041 336 10
345.0766 32828 999
346.08 5872 178
347.0739 19520 594
//
