ACCESSION: MSBNK-Eawag-EQ00317806
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0005-9300000000-75ad8c1fc36e365f7d86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.49
  53.0386 C4H5+ 1 53.0386 0.75
  54.0339 C3H4N+ 1 54.0338 1.35
  55.0179 C3H3O+ 1 55.0178 0.89
  55.0542 C4H7+ 1 55.0542 0.32
  56.0495 C3H6N+ 1 56.0495 0.05
  57.0336 C3H5O+ 1 57.0335 2.46
  65.0386 C5H5+ 1 65.0386 0.46
  66.0464 C5H6+ 1 66.0464 -0.74
  67.0179 C4H3O+ 1 67.0178 0.72
  67.0417 C4H5N+ 1 67.0417 1.09
  67.0543 C5H7+ 1 67.0542 0.6
  68.0495 C4H6N+ 1 68.0495 0.26
  69.0335 C4H5O+ 1 69.0335 0.19
  70.0652 C4H8N+ 1 70.0651 1.5
  72.0445 C3H6NO+ 1 72.0444 0.98
  74.9996 C3H4Cl+ 1 74.9996 0.32
  77.0385 C6H5+ 1 77.0386 -0.89
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0495 C5H6N+ 1 80.0495 0.04
  81.0335 C5H5O+ 1 81.0335 0.2
  81.0573 C5H7N+ 1 81.0573 0.04
  81.0699 C6H9+ 1 81.0699 0.29
  82.0652 C5H8N+ 1 82.0651 0.35
  83.0492 C5H7O+ 1 83.0491 0.46
  91.0543 C7H7+ 1 91.0542 0.38
  92.0493 C6H6N+ 1 92.0495 -1.71
  93.0574 C6H7N+ 1 93.0573 0.81
  93.0699 C7H9+ 1 93.0699 0.37
  94.0652 C6H8N+ 1 94.0651 0.37
  95.0492 C6H7O+ 2 95.0491 0.39
  95.0853 C7H11+ 1 95.0855 -1.87
  96.0444 C5H6NO+ 1 96.0444 0.22
  97.0522 C5H7NO+ 1 97.0522 0.03
  98.0601 C5H8NO+ 1 98.06 0.31
  103.0543 C8H7+ 1 103.0542 0.41
  105.0699 C8H9+ 1 105.0699 0.43
  107.0492 C7H7O+ 2 107.0491 0.6
  107.0729 C7H9N+ 1 107.073 -0.38
  107.0855 C8H11+ 1 107.0855 -0.47
  108.0445 C6H6NO+ 1 108.0444 0.75
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0649 C7H9O+ 2 109.0648 0.7
  110.0601 C6H8NO+ 1 110.06 0.21
  110.0966 C7H12N+ 1 110.0964 1.18
  111.068 C6H9NO+ 1 111.0679 1.5
  115.0543 C9H7+ 1 115.0542 0.39
  116.0622 C9H8+ 1 116.0621 1.22
  117.0572 C8H7N+ 1 117.0573 -0.49
  117.0698 C9H9+ 1 117.0699 -1.03
  119.0491 C8H7O+ 2 119.0491 -0.09
  119.0857 C9H11+ 1 119.0855 1.12
  120.0804 C8H10N+ 1 120.0808 -2.76
  121.0648 C8H9O+ 2 121.0648 0.25
  122.06 C7H8NO+ 1 122.06 -0.2
  124.0393 C6H6NO2+ 1 124.0393 0.31
  124.0757 C7H10NO+ 1 124.0757 0.12
  126.055 C6H8NO2+ 1 126.055 0.73
  128.0621 C10H8+ 1 128.0621 0.59
  129.0702 C10H9+ 1 129.0699 2.73
  131.049 C9H7O+ 2 131.0491 -0.7
  131.0855 C10H11+ 1 131.0855 -0.42
  132.0807 C9H10N+ 1 132.0808 -0.49
  136.0756 C8H10NO+ 1 136.0757 -0.34
  138.0911 C8H12NO+ 1 138.0913 -1.62
  141.0697 C11H9+ 1 141.0699 -1.29
  142.0499 C6H8NO3+ 1 142.0499 0.24
  148.0757 C9H10NO+ 1 148.0757 -0.07
  149.0597 C9H9O2+ 2 149.0597 0.09
  160.0757 C10H10NO+ 1 160.0757 0.35
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  51.023 418413.1 38
  53.0386 2869659.8 263
  54.0339 519284.9 47
  55.0179 883819.8 81
  55.0542 2135096 196
  56.0495 2494220 229
  57.0336 188650.5 17
  65.0386 2227713.2 204
  66.0464 280175.9 25
  67.0179 295680.8 27
  67.0417 1033574.8 95
  67.0543 3660240.5 336
  68.0495 3110302.5 285
  69.0335 1023096.6 94
  70.0652 545166.2 50
  72.0445 572335.6 52
  74.9996 2942375.8 270
  77.0385 859877.5 79
  79.0542 4989822 458
  80.0495 1082729.2 99
  81.0335 953638 87
  81.0573 530693 48
  81.0699 1540202.8 141
  82.0652 1943249.9 178
  83.0492 1309742.6 120
  91.0543 10277592 944
  92.0493 231961.3 21
  93.0574 1238435.8 113
  93.0699 3209258.2 295
  94.0652 2611756 240
  95.0492 5261300 483
  95.0853 336011.4 30
  96.0444 5354635.5 492
  97.0522 397188.8 36
  98.0601 10866682 999
  103.0543 4307011 395
  105.0699 1785020.4 164
  107.0492 841178.3 77
  107.0729 232467 21
  107.0855 280190.8 25
  108.0445 382755.1 35
  108.0808 2788227.5 256
  109.0649 533983 49
  110.0601 2141908.5 196
  110.0966 954199.2 87
  111.068 394934.2 36
  115.0543 1350969.2 124
  116.0622 453996.2 41
  117.0572 317117.2 29
  117.0698 731715.1 67
  119.0491 434972.3 39
  119.0857 275382.8 25
  120.0804 528174.4 48
  121.0648 4772863 438
  122.06 782734.7 71
  124.0393 187984 17
  124.0757 477998 43
  126.055 372459.5 34
  128.0621 794392.4 73
  129.0702 641231 58
  131.049 366706.2 33
  131.0855 335507.6 30
  132.0807 346520.4 31
  136.0756 1015786.2 93
  138.0911 670486.1 61
  141.0697 291601.9 26
  142.0499 703883.6 64
  148.0757 442086.2 40
  149.0597 965903.7 88
  160.0757 254676.4 23
//
