ACCESSION: MSBNK-Eawag-EQ00317807
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0005-9100000000-03288a7578b5dab973d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.26
  51.023 C4H3+ 1 51.0229 1.12
  53.0022 C3HO+ 1 53.0022 -0.39
  53.0386 C4H5+ 1 53.0386 0.75
  54.0339 C3H4N+ 1 54.0338 0.65
  55.0179 C3H3O+ 1 55.0178 0.54
  55.0543 C4H7+ 1 55.0542 0.46
  56.0495 C3H6N+ 1 56.0495 0.66
  65.0386 C5H5+ 1 65.0386 0.22
  66.034 C4H4N+ 1 66.0338 2.08
  66.0464 C5H6+ 1 66.0464 -0.74
  67.0179 C4H3O+ 1 67.0178 1.06
  67.0417 C4H5N+ 1 67.0417 0.52
  67.0543 C5H7+ 1 67.0542 0.71
  68.0131 C3H2NO+ 1 68.0131 -0.29
  68.0495 C4H6N+ 1 68.0495 0.49
  69.0335 C4H5O+ 1 69.0335 -0.14
  70.0288 C3H4NO+ 1 70.0287 0.64
  74.9996 C3H4Cl+ 1 74.9996 0.11
  77.0385 C6H5+ 1 77.0386 -0.4
  78.0464 C6H6+ 1 78.0464 0.09
  79.0542 C6H7+ 1 79.0542 0.2
  80.0495 C5H6N+ 1 80.0495 -0.15
  81.0336 C5H5O+ 2 81.0335 1.43
  81.0573 C5H7N+ 1 81.0573 0.42
  81.0699 C6H9+ 1 81.0699 0.85
  82.0653 C5H8N+ 1 82.0651 1.56
  83.0493 C5H7O+ 2 83.0491 1.65
  91.0543 C7H7+ 1 91.0542 0.47
  93.0574 C6H7N+ 1 93.0573 0.81
  93.0699 C7H9+ 1 93.0699 0.46
  94.0652 C6H8N+ 1 94.0651 0.45
  95.0492 C6H7O+ 2 95.0491 0.23
  96.0444 C5H6NO+ 1 96.0444 0.22
  98.0601 C5H8NO+ 1 98.06 0.39
  103.0542 C8H7+ 1 103.0542 0.11
  105.0698 C8H9+ 1 105.0699 -1.02
  106.0653 C7H8N+ 1 106.0651 2.01
  107.0491 C7H7O+ 2 107.0491 -0.18
  108.0808 C7H10N+ 1 108.0808 0.46
  115.0543 C9H7+ 1 115.0542 0.39
  116.0621 C9H8+ 1 116.0621 0.3
  117.0575 C8H7N+ 1 117.0573 1.47
  117.0698 C9H9+ 1 117.0699 -0.38
  118.0653 C8H8N+ 1 118.0651 1.24
  121.0648 C8H9O+ 2 121.0648 -0.01
  122.0603 C7H8NO+ 1 122.06 1.74
  128.0621 C10H8+ 1 128.0621 -0.01
  129.07 C10H9+ 1 129.0699 1.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.0152 317521.7 41
  51.023 1700774.9 219
  53.0022 340968.3 44
  53.0386 3537267 457
  54.0339 884975.1 114
  55.0179 836146.6 108
  55.0543 1937401.6 250
  56.0495 3067040.2 396
  65.0386 3879177.5 501
  66.034 366831.7 47
  66.0464 421265 54
  67.0179 142856.3 18
  67.0417 1406229.8 181
  67.0543 2217053 286
  68.0131 178358.1 23
  68.0495 2829698 365
  69.0335 544602.3 70
  70.0288 211218.7 27
  74.9996 2056840.8 265
  77.0385 1243562.8 160
  78.0464 459579.9 59
  79.0542 3426935.8 442
  80.0495 1389876.5 179
  81.0336 697591.4 90
  81.0573 772183.2 99
  81.0699 646394.7 83
  82.0653 1305400.5 168
  83.0493 261947.5 33
  91.0543 7731201.5 999
  93.0574 1547798.2 200
  93.0699 1081351.5 139
  94.0652 1746948.4 225
  95.0492 7272830 939
  96.0444 3389197 437
  98.0601 4343360.5 561
  103.0542 3832204.2 495
  105.0698 703165.3 90
  106.0653 562110.7 72
  107.0491 298008.2 38
  108.0808 804266.1 103
  115.0543 1909510.6 246
  116.0621 149462.1 19
  117.0575 316524.6 40
  117.0698 452412.7 58
  118.0653 398386.7 51
  121.0648 767060.8 99
  122.0603 183032.9 23
  128.0621 934120.8 120
  129.07 320711.3 41
//
