ACCESSION: MSBNK-Eawag-EQ00317805
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0005-9600000000-f745223e30ecf86030c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 1.57
  55.0179 C3H3O+ 1 55.0178 0.75
  55.0542 C4H7+ 1 55.0542 -0.16
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0336 C3H5O+ 1 57.0335 2.39
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0542 C5H7+ 1 67.0542 0.14
  68.0495 C4H6N+ 1 68.0495 1.05
  69.0335 C4H5O+ 1 69.0335 0.52
  70.0651 C4H8N+ 1 70.0651 -0.89
  74.9996 C3H4Cl+ 1 74.9996 0.01
  77.0386 C6H5+ 1 77.0386 -0.2
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0494 C5H6N+ 1 80.0495 -1.2
  81.0336 C5H5O+ 1 81.0335 0.77
  81.0574 C5H7N+ 1 81.0573 0.89
  81.0698 C6H9+ 1 81.0699 -0.47
  82.0652 C5H8N+ 1 82.0651 0.63
  83.0491 C5H7O+ 1 83.0491 0
  84.0809 C5H10N+ 1 84.0808 1.15
  91.0542 C7H7+ 1 91.0542 0.13
  92.0495 C6H6N+ 1 92.0495 -0.21
  93.0574 C6H7N+ 1 93.0573 0.9
  93.0699 C7H9+ 1 93.0699 0.54
  94.0652 C6H8N+ 1 94.0651 0.61
  95.0492 C6H7O+ 2 95.0491 0.23
  95.0855 C7H11+ 1 95.0855 -0.18
  96.0444 C5H6NO+ 1 96.0444 0.14
  96.0809 C6H10N+ 1 96.0808 0.93
  97.0524 C5H7NO+ 1 97.0522 1.52
  98.0601 C5H8NO+ 1 98.06 0.23
  103.0543 C8H7+ 1 103.0542 0.26
  105.0699 C8H9+ 1 105.0699 0.21
  106.0651 C7H8N+ 1 106.0651 -0.58
  108.0447 C6H6NO+ 1 108.0444 2.58
  108.0808 C7H10N+ 1 108.0808 0.18
  109.0649 C7H9O+ 2 109.0648 0.91
  110.0601 C6H8NO+ 1 110.06 0.63
  110.0965 C7H12N+ 1 110.0964 0.69
  111.0441 C6H7O2+ 2 111.0441 0.45
  111.068 C6H9NO+ 1 111.0679 0.95
  114.0916 C6H12NO+ 1 114.0913 2.2
  115.0541 C9H7+ 1 115.0542 -1.4
  116.0624 C9H8+ 1 116.0621 2.86
  117.0698 C9H9+ 1 117.0699 -0.31
  118.0653 C8H8N+ 1 118.0651 1.11
  119.0856 C9H11+ 1 119.0855 0.8
  120.0444 C7H6NO+ 1 120.0444 0.1
  121.0648 C8H9O+ 2 121.0648 0.25
  122.06 C7H8NO+ 1 122.06 -0.39
  124.0394 C6H6NO2+ 1 124.0393 0.62
  124.0756 C7H10NO+ 1 124.0757 -0.56
  126.0549 C6H8NO2+ 1 126.055 -0.66
  128.0623 C10H8+ 1 128.0621 1.9
  129.0698 C10H9+ 1 129.0699 -0.58
  131.049 C9H7O+ 2 131.0491 -0.82
  131.0857 C10H11+ 1 131.0855 1.45
  132.0807 C9H10N+ 1 132.0808 -0.49
  133.0649 C9H9O+ 2 133.0648 1.07
  136.0757 C8H10NO+ 1 136.0757 0.11
  137.0598 C8H9O2+ 2 137.0597 0.51
  137.0837 C8H11NO+ 1 137.0835 1.02
  138.055 C7H8NO2+ 1 138.055 0.32
  138.0914 C8H12NO+ 1 138.0913 0.59
  142.0498 C6H8NO3+ 1 142.0499 -0.29
  144.0808 C10H10N+ 1 144.0808 -0.01
  147.0442 C9H7O2+ 2 147.0441 0.88
  148.0757 C9H10NO+ 1 148.0757 0.03
  149.0597 C9H9O2+ 2 149.0597 -0.32
  150.0913 C9H12NO+ 1 150.0913 -0.03
  160.0753 C10H10NO+ 1 160.0757 -2.41
  164.0705 C9H10NO2+ 1 164.0706 -0.56
  166.0863 C9H12NO2+ 1 166.0863 0.31
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  54.0339 351023.1 28
  55.0179 862291.4 70
  55.0542 1765271.2 144
  56.0495 1584008 129
  57.0336 311927.8 25
  65.0386 884950.5 72
  67.0542 3349552.5 273
  68.0495 1950009.1 159
  69.0335 1014858.4 82
  70.0651 822233.3 67
  74.9996 3023551.8 247
  77.0386 637504.4 52
  79.0542 3748956.2 306
  80.0494 678926.1 55
  81.0336 733583.4 59
  81.0574 234344.2 19
  81.0698 1923468.5 157
  82.0652 1699871.5 138
  83.0491 2374208.2 193
  84.0809 213734.2 17
  91.0542 7123349.5 582
  92.0495 147731.5 12
  93.0574 781175.2 63
  93.0699 3785060.5 309
  94.0652 2426816.5 198
  95.0492 3529402.2 288
  95.0855 599635.4 48
  96.0444 5740652.5 469
  96.0809 307810.4 25
  97.0524 521341.8 42
  98.0601 12226863 999
  103.0543 2632027.2 215
  105.0699 2512549.8 205
  106.0651 387293.2 31
  108.0447 351787 28
  108.0808 3410032.8 278
  109.0649 768364 62
  110.0601 3211285.2 262
  110.0965 808594.9 66
  111.0441 991326.6 80
  111.068 868208.7 70
  114.0916 342126.8 27
  115.0541 760763.6 62
  116.0624 249552.9 20
  117.0698 1109742.5 90
  118.0653 598178.6 48
  119.0856 633166.8 51
  120.0444 200087.1 16
  121.0648 5891351 481
  122.06 1286221.6 105
  124.0394 385012.3 31
  124.0756 670992.2 54
  126.0549 992411.5 81
  128.0623 718846.8 58
  129.0698 650559.8 53
  131.049 246153.8 20
  131.0857 433273.7 35
  132.0807 531819.9 43
  133.0649 390582.6 31
  136.0757 2077122.8 169
  137.0598 251942.9 20
  137.0837 169537.5 13
  138.055 204054.8 16
  138.0914 2168060.2 177
  142.0498 1184532.5 96
  144.0808 270946 22
  147.0442 440326.7 35
  148.0757 766800.3 62
  149.0597 2515562.8 205
  150.0913 131915.9 10
  160.0753 269692 22
  164.0705 616950.6 50
  166.0863 2344326.8 191
//
