ACCESSION: MSBNK-Eawag-EQ00317803
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-014j-4900000000-e05677daea71483fb905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.39
  55.0178 C3H3O+ 1 55.0178 0.12
  55.0543 C4H7+ 1 55.0542 0.67
  56.0495 C3H6N+ 1 56.0495 -0.43
  57.0698 C4H9+ 1 57.0699 -1.1
  58.0651 C3H8N+ 1 58.0651 -0.46
  67.0542 C5H7+ 1 67.0542 0.14
  69.0699 C5H9+ 1 69.0699 0.07
  70.0651 C4H8N+ 1 70.0651 0.31
  72.0443 C3H6NO+ 1 72.0444 -0.61
  72.0807 C4H10N+ 1 72.0808 -1.03
  74.9996 C3H4Cl+ 1 74.9996 -0.29
  79.0542 C6H7+ 1 79.0542 -0.09
  81.0333 C5H5O+ 1 81.0335 -2.06
  81.0699 C6H9+ 1 81.0699 0.76
  82.0652 C5H8N+ 1 82.0651 0.63
  83.0491 C5H7O+ 1 83.0491 0
  84.0444 C4H6NO+ 1 84.0444 -0.02
  84.0807 C5H10N+ 1 84.0808 -0.84
  85.0648 C5H9O+ 1 85.0648 0.62
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0699 C7H9+ 1 93.0699 0.62
  94.0652 C6H8N+ 1 94.0651 0.37
  95.0492 C6H7O+ 2 95.0491 0.15
  95.0856 C7H11+ 1 95.0855 0.7
  96.0444 C5H6NO+ 1 96.0444 0.06
  96.0808 C6H10N+ 1 96.0808 -0.11
  97.0647 C6H9O+ 1 97.0648 -1.41
  98.0601 C5H8NO+ 1 98.06 0.39
  103.0543 C8H7+ 1 103.0542 0.33
  105.07 C8H9+ 1 105.0699 0.94
  107.0492 C7H7O+ 2 107.0491 0.68
  107.0857 C8H11+ 1 107.0855 1.24
  108.0808 C7H10N+ 1 108.0808 -0.04
  109.0649 C7H9O+ 2 109.0648 0.7
  110.0601 C6H8NO+ 1 110.06 0.77
  111.044 C6H7O2+ 2 111.0441 -0.38
  111.0681 C6H9NO+ 1 111.0679 2.25
  111.0804 C7H11O+ 2 111.0804 -0.45
  112.076 C6H10NO+ 1 112.0757 2.89
  113.0835 C6H11NO+ 1 113.0835 0.22
  114.0912 C6H12NO+ 1 114.0913 -1.28
  117.0698 C9H9+ 1 117.0699 -0.77
  119.0855 C9H11+ 1 119.0855 0.16
  120.081 C8H10N+ 1 120.0808 2.26
  121.0648 C8H9O+ 2 121.0648 0.25
  122.06 C7H8NO+ 1 122.06 -0.07
  122.0965 C8H12N+ 1 122.0964 0.29
  124.0395 C6H6NO2+ 1 124.0393 1.91
  124.0759 C7H10NO+ 1 124.0757 1.97
  126.055 C6H8NO2+ 1 126.055 0.31
  129.0697 C10H9+ 1 129.0699 -1.17
  131.0857 C10H11+ 1 131.0855 1.1
  132.0809 C9H10N+ 1 132.0808 1.24
  133.0648 C9H9O+ 2 133.0648 0.03
  133.1012 C10H13+ 1 133.1012 -0.03
  135.0804 C9H11O+ 2 135.0804 -0.15
  136.0758 C8H10NO+ 1 136.0757 0.45
  137.0597 C8H9O2+ 2 137.0597 0.28
  137.0836 C8H11NO+ 1 137.0835 0.35
  138.0551 C7H8NO2+ 1 138.055 0.77
  138.0914 C8H12NO+ 1 138.0913 0.48
  139.0629 C7H9NO2+ 1 139.0628 0.67
  139.0754 C8H11O2+ 2 139.0754 0.21
  140.0702 C7H10NO2+ 1 140.0706 -2.58
  142.05 C6H8NO3+ 1 142.0499 0.67
  145.0645 C10H9O+ 1 145.0648 -2.16
  145.1008 C11H13+ 1 145.1012 -2.43
  146.0599 C9H8NO+ 1 146.06 -0.85
  146.0964 C10H12N+ 1 146.0964 -0.39
  147.0438 C9H7O2+ 1 147.0441 -1.93
  147.0806 C10H11O+ 2 147.0804 0.82
  148.0757 C9H10NO+ 1 148.0757 0.03
  149.0599 C9H9O2+ 2 149.0597 1.11
  150.0917 C9H12NO+ 1 150.0913 2.31
  152.0708 C8H10NO2+ 1 152.0706 1.38
  158.0963 C11H12N+ 1 158.0964 -0.51
  159.1169 C12H15+ 1 159.1168 0.45
  160.112 C11H14N+ 1 160.1121 -0.47
  161.0598 C10H9O2+ 2 161.0597 0.31
  161.0959 C11H13O+ 2 161.0961 -1.07
  162.0912 C10H12NO+ 1 162.0913 -0.75
  164.0706 C9H10NO2+ 1 164.0706 0
  165.0911 C10H13O2+ 2 165.091 0.55
  166.0862 C9H12NO2+ 1 166.0863 -0.06
  167.0941 C9H13NO2+ 1 167.0941 0.41
  176.0702 C10H10NO2+ 1 176.0706 -2.17
  176.1067 C11H14NO+ 1 176.107 -1.61
  178.1231 C11H16NO+ 1 178.1226 2.55
  180.1383 C11H18NO+ 1 180.1383 0.1
  188.1064 C12H14NO+ 1 188.107 -3.1
  204.1381 C13H18NO+ 1 204.1383 -0.81
  205.1229 C10H20ClNO+ 2 205.1228 0.44
  208.1332 C12H18NO2+ 1 208.1332 0.15
  222.1488 C13H20NO2+ 1 222.1489 -0.18
  234.1487 C14H20NO2+ 1 234.1489 -0.6
  250.1439 C14H20NO3+ 1 250.1438 0.48
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  53.0386 237774.2 10
  55.0178 459759.4 20
  55.0543 948016.6 41
  56.0495 457100.9 20
  57.0698 235460.2 10
  58.0651 412031.3 18
  67.0542 1929029 85
  69.0699 683795.9 30
  70.0651 746813.4 32
  72.0443 633873.8 27
  72.0807 365346.5 16
  74.9996 2295096.5 101
  79.0542 2088137.5 92
  81.0333 326354.6 14
  81.0699 1466063.1 64
  82.0652 703366.4 31
  83.0491 5092342.5 224
  84.0444 322893 14
  84.0807 308779.3 13
  85.0648 339144.9 14
  91.0542 2896044 127
  93.0699 5157919.5 227
  94.0652 1584056.8 69
  95.0492 1729610.6 76
  95.0856 1114794.5 49
  96.0444 6647114.5 293
  96.0808 503355.6 22
  97.0647 588049.2 25
  98.0601 8568988 377
  103.0543 536695.6 23
  105.07 2154825.8 95
  107.0492 690138.9 30
  107.0857 1712300.4 75
  108.0808 1941305.5 85
  109.0649 1627294.5 71
  110.0601 4458196.5 196
  111.044 1059016 46
  111.0681 726487.1 32
  111.0804 379272.7 16
  112.076 250999.4 11
  113.0835 1028571.6 45
  114.0912 548562.6 24
  117.0698 1415178.6 62
  119.0855 1890729.4 83
  120.081 614081.3 27
  121.0648 2959538.5 130
  122.06 1421386.9 62
  122.0965 228966.5 10
  124.0395 667222.5 29
  124.0759 589367.9 25
  126.055 575819.8 25
  129.0697 703532.2 31
  131.0857 1214298.1 53
  132.0809 625396.7 27
  133.0648 801371.9 35
  133.1012 891562.1 39
  135.0804 1079885.6 47
  136.0758 5051404 222
  137.0597 1029640.3 45
  137.0836 454855 20
  138.0551 865734.2 38
  138.0914 4286590.5 189
  139.0629 926703.4 40
  139.0754 713402.6 31
  140.0702 658604.9 29
  142.05 862674.9 38
  145.0645 434227.9 19
  145.1008 972832.1 42
  146.0599 348337.2 15
  146.0964 498308.6 21
  147.0438 412663.6 18
  147.0806 788268.2 34
  148.0757 1495016.9 65
  149.0599 2074718.4 91
  150.0917 683943.5 30
  152.0708 488725.2 21
  158.0963 400196.4 17
  159.1169 582249.6 25
  160.112 770581 33
  161.0598 455899.8 20
  161.0959 908394.9 40
  162.0912 581400.9 25
  164.0706 5707445.5 251
  165.0911 460743.8 20
  166.0862 22651122 999
  167.0941 439712.5 19
  176.0702 297378.1 13
  176.1067 549484.6 24
  178.1231 412008 18
  180.1383 346515.4 15
  188.1064 591129.2 26
  204.1381 1035474.4 45
  205.1229 589469.6 25
  208.1332 810823.6 35
  222.1488 2433661 107
  234.1487 1040655.9 45
  250.1439 1708742.6 75
//
