ACCESSION: MSBNK-Eawag-EQ00317804
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3178
CH$NAME: Tepraloxydim
CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-
CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.1393859
CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3
CH$LINK: PUBCHEM CID:136055781
CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38772537
AC$INSTRUMENT: Q Exactive Plus
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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
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 9.984 min
MS$FOCUSED_ION: BASE_PEAK 342.147
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 337553619.09
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0002-7900000000-21aaccdc48d9aaa2324b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.18
  55.0179 C3H3O+ 1 55.0178 0.33
  55.0542 C4H7+ 1 55.0542 0.32
  56.0495 C3H6N+ 1 56.0495 1
  57.0334 C3H5O+ 1 57.0335 -1.49
  65.0385 C5H5+ 1 65.0386 -0.95
  67.0543 C5H7+ 1 67.0542 0.6
  68.0495 C4H6N+ 1 68.0495 0.15
  69.0699 C5H9+ 1 69.0699 0.74
  70.0652 C4H8N+ 1 70.0651 1.18
  71.073 C4H9N+ 1 71.073 0.49
  72.0442 C3H6NO+ 1 72.0444 -2.41
  72.0806 C4H10N+ 1 72.0808 -2.83
  74.9996 C3H4Cl+ 1 74.9996 0.01
  77.0387 C6H5+ 1 77.0386 1.58
  79.0542 C6H7+ 1 79.0542 -0.28
  81.0334 C5H5O+ 1 81.0335 -0.74
  81.0699 C6H9+ 1 81.0699 0.76
  82.0652 C5H8N+ 1 82.0651 0.44
  83.0492 C5H7O+ 1 83.0491 0.18
  84.0444 C4H6NO+ 1 84.0444 0.71
  84.0806 C5H10N+ 1 84.0808 -2.39
  91.0543 C7H7+ 1 91.0542 0.64
  93.0572 C6H7N+ 1 93.0573 -0.58
  93.0699 C7H9+ 1 93.0699 0.7
  94.0651 C6H8N+ 1 94.0651 0.2
  95.0492 C6H7O+ 2 95.0491 0.63
  95.0855 C7H11+ 1 95.0855 -0.67
  96.0444 C5H6NO+ 1 96.0444 0.14
  96.0809 C6H10N+ 1 96.0808 0.85
  97.0522 C5H7NO+ 1 97.0522 -0.6
  97.0647 C6H9O+ 1 97.0648 -1.02
  98.0601 C5H8NO+ 1 98.06 0.23
  103.0543 C8H7+ 1 103.0542 0.63
  105.07 C8H9+ 1 105.0699 0.79
  106.0651 C7H8N+ 1 106.0651 0
  107.0492 C7H7O+ 2 107.0491 0.82
  107.0856 C8H11+ 1 107.0855 0.95
  108.0445 C6H6NO+ 1 108.0444 0.82
  108.0808 C7H10N+ 1 108.0808 0.46
  109.0649 C7H9O+ 2 109.0648 0.7
  110.0601 C6H8NO+ 1 110.06 0.91
  110.0965 C7H12N+ 1 110.0964 0.83
  111.0441 C6H7O2+ 2 111.0441 0.24
  111.0679 C6H9NO+ 1 111.0679 0.4
  113.0837 C6H11NO+ 1 113.0835 1.84
  114.0913 C6H12NO+ 1 114.0913 -0.47
  115.0543 C9H7+ 1 115.0542 0.45
  117.0698 C9H9+ 1 117.0699 -0.31
  118.065 C8H8N+ 1 118.0651 -1.41
  119.0492 C8H7O+ 2 119.0491 0.29
  119.0856 C9H11+ 1 119.0855 0.8
  120.0808 C8H10N+ 1 120.0808 -0.09
  121.0649 C8H9O+ 2 121.0648 0.56
  122.0601 C7H8NO+ 1 122.06 0.86
  122.0967 C8H12N+ 1 122.0964 1.92
  123.0439 C7H7O2+ 1 123.0441 -1.17
  123.0804 C8H11O+ 2 123.0804 0
  124.0393 C6H6NO2+ 1 124.0393 0.25
  124.0759 C7H10NO+ 1 124.0757 1.9
  126.055 C6H8NO2+ 1 126.055 0.67
  129.0699 C10H9+ 1 129.0699 -0.1
  130.0653 C9H8N+ 1 130.0651 1.23
  131.0855 C10H11+ 1 131.0855 -0.42
  132.0807 C9H10N+ 1 132.0808 -0.49
  133.0647 C9H9O+ 2 133.0648 -1
  133.1016 C10H13+ 1 133.1012 3.07
  134.0599 C8H8NO+ 1 134.06 -1.06
  134.0963 C9H12N+ 1 134.0964 -0.79
  135.0805 C9H11O+ 2 135.0804 0.64
  136.0758 C8H10NO+ 1 136.0757 0.67
  137.0599 C8H9O2+ 2 137.0597 1.06
  137.0834 C8H11NO+ 1 137.0835 -0.65
  138.0551 C7H8NO2+ 1 138.055 0.88
  138.0914 C8H12NO+ 1 138.0913 0.59
  140.0705 C7H10NO2+ 1 140.0706 -0.95
  142.0499 C6H8NO3+ 1 142.0499 0.24
  143.0856 C11H11+ 1 143.0855 0.58
  144.0809 C10H10N+ 1 144.0808 0.62
  145.0651 C10H9O+ 2 145.0648 1.84
  146.0599 C9H8NO+ 1 146.06 -1.27
  147.0437 C9H7O2+ 1 147.0441 -2.55
  147.0802 C10H11O+ 2 147.0804 -1.46
  148.0756 C9H10NO+ 1 148.0757 -0.38
  149.0598 C9H9O2+ 2 149.0597 0.4
  152.0708 C8H10NO2+ 1 152.0706 0.97
  154.0777 C12H10+ 1 154.0777 -0.13
  158.097 C11H12N+ 1 158.0964 3.83
  159.0807 C11H11O+ 2 159.0804 1.37
  160.0754 C10H10NO+ 1 160.0757 -1.94
  160.1117 C11H14N+ 1 160.1121 -2.37
  161.0596 C10H9O2+ 2 161.0597 -0.36
  161.0839 C10H11NO+ 1 161.0835 2.45
  161.0963 C11H13O+ 2 161.0961 1.11
  162.0913 C10H12NO+ 1 162.0913 -0.37
  164.0705 C9H10NO2+ 1 164.0706 -0.37
  166.0862 C9H12NO2+ 1 166.0863 -0.06
  176.107 C11H14NO+ 1 176.107 0.29
  234.149 C14H20NO2+ 1 234.1489 0.71
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  53.0386 809479.8 60
  55.0179 813964 60
  55.0542 2105759 156
  56.0495 1308350.9 97
  57.0334 306365.4 22
  65.0385 529487.4 39
  67.0543 3566993 265
  68.0495 1127110.4 83
  69.0699 612462.2 45
  70.0652 837636.1 62
  71.073 324132 24
  72.0442 529514.2 39
  72.0806 207137 15
  74.9996 3808126.5 283
  77.0387 336460.6 25
  79.0542 3753041.5 279
  81.0334 538933.6 40
  81.0699 2293816.5 170
  82.0652 1543470.2 114
  83.0492 4514343.5 336
  84.0444 368070.8 27
  84.0806 343880.5 25
  91.0543 6729591.5 501
  93.0572 519191 38
  93.0699 5211659 388
  94.0651 2482164.5 184
  95.0492 3718991.8 276
  95.0855 910761.9 67
  96.0444 7728880.5 575
  96.0809 560488.3 41
  97.0522 480386.6 35
  97.0647 506904.2 37
  98.0601 13414907 999
  103.0543 1557216.9 115
  105.07 3627386.2 270
  106.0651 281992.5 20
  107.0492 1002256.4 74
  107.0856 1078644.9 80
  108.0445 472294.4 35
  108.0808 4157837 309
  109.0649 1422767.5 105
  110.0601 5359742.5 399
  110.0965 660904.6 49
  111.0441 1499669 111
  111.0679 1055741.8 78
  113.0837 294041.4 21
  114.0913 603640.2 44
  115.0543 645117.4 48
  117.0698 1691980.8 126
  118.065 406128.7 30
  119.0492 561597 41
  119.0856 1551272.4 115
  120.0808 1065300.9 79
  121.0649 5950930.5 443
  122.0601 1958560.2 145
  122.0967 191801 14
  123.0439 357985 26
  123.0804 433910 32
  124.0393 606734.6 45
  124.0759 884938 65
  126.055 1248431.1 92
  129.0699 941881.5 70
  130.0653 226576.2 16
  131.0855 1406642.9 104
  132.0807 594823.9 44
  133.0647 705721.8 52
  133.1016 598976.8 44
  134.0599 415575.8 30
  134.0963 509825.8 37
  135.0805 480661.9 35
  136.0758 4959233.5 369
  137.0599 871473.1 64
  137.0834 503578.9 37
  138.0551 499116.3 37
  138.0914 4311711 321
  140.0705 379616.2 28
  142.0499 1497340.5 111
  143.0856 373658.1 27
  144.0809 314445.4 23
  145.0651 374172.8 27
  146.0599 399686.3 29
  147.0437 694607.2 51
  147.0802 508196.3 37
  148.0756 1424693.5 106
  149.0598 4949294 368
  152.0708 399976.5 29
  154.0777 188081 14
  158.097 233804.3 17
  159.0807 308459.8 22
  160.0754 517921.9 38
  160.1117 354040.1 26
  161.0596 366894.2 27
  161.0839 182015.1 13
  161.0963 279938.7 20
  162.0913 514650.8 38
  164.0705 2603019.5 193
  166.0862 10503787 782
  176.107 358092 26
  234.149 843850.4 62
//
