ACCESSION: MSBNK-Eawag-EQ370409
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3704

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$EXACT_MASS: 344.06945
CH$SMILES: CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 273.2055
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0w59-9000000000-1ef7c6758cfa3ec1c37b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 0.85
  52.0182 C3H2N+ 1 52.0182 0.86
  53.0022 C3HO+ 1 53.0022 0.73
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.16
  56.0495 C3H6N+ 1 56.0495 0.79
  57.0699 C4H9+ 1 57.0699 0.41
  59.9761 C2HCl+ 1 59.9761 -0.32
  60.984 C2H2Cl+ 1 60.984 0.42
  61.9792 CHClN+ 1 61.9792 0.27
  62.0151 C5H2+ 1 62.0151 0.3
  62.9632 CClO+ 1 62.9632 0.34
  64.0182 C4H2N+ 1 64.0182 0.23
  65.0022 C4HO+ 1 65.0022 0.29
  65.026 C4H3N+ 1 65.026 0.15
  66.01 C4H2O+ 1 66.01 0.06
  66.0338 C4H4N+ 1 66.0338 0.22
  67.0178 C4H3O+ 1 67.0178 0.13
  68.0131 C3H2NO+ 1 68.0131 0.15
  68.9971 C3HO2+ 1 68.9971 -0.08
  69.9924 C2NO2+ 1 69.9924 -0.07
  71.9761 C3HCl+ 1 71.9761 -0.13
  72.984 C3H2Cl+ 1 72.984 0.08
  73.9917 C3H3Cl+ 1 73.9918 -1.07
  74.0963 C4H12N+ 1 74.0964 -1.29
  75.0103 C5HN+ 1 75.0104 -0.14
  76.0182 C5H2N+ 1 76.0182 -0.34
  77.0022 C5HO+ 1 77.0022 -0.53
  77.026 C5H3N+ 1 77.026 0.25
  78.01 C5H2O+ 1 78.01 0.18
  78.0339 C5H4N+ 1 78.0338 0.44
  79.0178 C5H3O+ 1 79.0178 -0.52
  82.945 CHCl2+ 1 82.945 -0.02
  83.9762 C4HCl+ 1 83.9761 0.49
  84.984 C4H2Cl+ 1 84.984 0.19
  85.9792 C3HClN+ 1 85.9792 0.2
  85.9918 C4H3Cl+ 1 85.9918 -0.22
  86.9633 C3ClO+ 1 86.9632 0.36
  87.995 C3H3ClN+ 1 87.9949 2.01
  88.0182 C6H2N+ 1 88.0182 -0.06
  88.9789 C3H2ClO+ 1 88.9789 0.01
  91.0543 C7H7+ 1 91.0542 0.92
  94.0288 C5H4NO+ 2 94.0287 0.42
  95.0128 C5H3O2+ 2 95.0128 0.47
  96.984 C5H2Cl+ 1 96.984 0.47
  101.0027 C4H4ClN+ 1 101.0027 0.41
  101.9867 C4H3ClO+ 2 101.9867 0.16
  106.945 C3HCl2+ 1 106.945 -0.02
  109.9792 C5HClN+ 1 109.9792 0.15
  110.9871 C5H2ClN+ 1 110.987 0.38
  111.9949 C5H3ClN+ 2 111.9949 0.42
  112.0394 C5H6NO2+ 2 112.0393 0.67
  112.9789 C5H2ClO+ 2 112.9789 -0.08
  115.0543 C9H7+ 1 115.0542 0.72
  118.9449 C4HCl2+ 1 118.945 -0.6
  120.9607 C4H3Cl2+ 1 120.9606 0.32
  127.9897 C5H3ClNO+ 3 127.9898 -0.37
  130.9448 C5HCl2+ 1 130.945 -1.31
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0152 313778.3 331
  51.023 44752.6 47
  52.0182 54260.9 57
  53.0022 945739.5 999
  53.9975 19686.9 20
  55.0179 8787.1 9
  56.0495 4925 5
  57.0699 4017.5 4
  59.9761 7675.2 8
  60.984 164254.2 173
  61.9792 66459 70
  62.0151 5250 5
  62.9632 644084 680
  64.0182 51841.2 54
  65.0022 81438.2 86
  65.026 79492.9 83
  66.01 38858 41
  66.0338 129527.6 136
  67.0178 33312.1 35
  68.0131 96337.2 101
  68.9971 12236.7 12
  69.9924 35819.8 37
  71.9761 1689.7 1
  72.984 177522.5 187
  73.9917 4881.2 5
  74.0963 1068.7 1
  75.0103 295042.7 311
  76.0182 581858.9 614
  77.0022 83052.4 87
  77.026 10172.4 10
  78.01 6376.5 6
  78.0339 26708.1 28
  79.0178 11807.5 12
  82.945 10470.1 11
  83.9762 39944.6 42
  84.984 776263.8 819
  85.9792 17970 18
  85.9918 12300.3 12
  86.9633 297525.5 314
  87.995 2038.9 2
  88.0182 1560.2 1
  88.9789 94793.7 100
  91.0543 1914.6 2
  94.0288 95034.6 100
  95.0128 15549.9 16
  96.984 4761 5
  101.0027 16913.4 17
  101.9867 25000.7 26
  106.945 15238.6 16
  109.9792 49259.2 52
  110.9871 5149.4 5
  111.9949 9369.8 9
  112.0394 5047.8 5
  112.9789 30429.8 32
  115.0543 1489.8 1
  118.9449 2023 2
  120.9607 4961.2 5
  127.9897 1804.8 1
  130.9448 999.9 1
//