ACCESSION: MSBNK-Eawag-EQ00317802
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-0uxr-2960000000-0607aa5ea42e7b0ca9e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.04
  58.0652 C3H8N+ 1 58.0651 1.32
  67.0543 C5H7+ 1 67.0542 0.94
  70.0651 C4H8N+ 1 70.0651 0.31
  72.0443 C3H6NO+ 1 72.0444 -0.71
  74.9996 C3H4Cl+ 1 74.9996 0.11
  79.0542 C6H7+ 1 79.0542 -0.37
  81.0699 C6H9+ 1 81.0699 0.29
  82.0651 C5H8N+ 1 82.0651 -0.77
  83.0492 C5H7O+ 1 83.0491 0.28
  85.0647 C5H9O+ 1 85.0648 -1.27
  91.0544 C7H7+ 1 91.0542 1.98
  93.0699 C7H9+ 1 93.0699 0.62
  94.0651 C6H8N+ 1 94.0651 -0.04
  95.0492 C6H7O+ 2 95.0491 0.39
  95.0856 C7H11+ 1 95.0855 0.3
  96.0444 C5H6NO+ 1 96.0444 0.06
  96.0807 C6H10N+ 1 96.0808 -0.34
  97.0648 C6H9O+ 1 97.0648 -0.39
  98.0601 C5H8NO+ 1 98.06 0.31
  105.0699 C8H9+ 1 105.0699 -0.08
  107.0855 C8H11+ 1 107.0855 -0.61
  108.0809 C7H10N+ 1 108.0808 0.81
  109.0649 C7H9O+ 2 109.0648 1.26
  110.06 C6H8NO+ 1 110.06 0
  111.0806 C7H11O+ 2 111.0804 1.33
  112.0758 C6H10NO+ 1 112.0757 0.78
  113.0837 C6H11NO+ 1 113.0835 1.9
  114.0915 C6H12NO+ 1 114.0913 1.2
  117.07 C9H9+ 1 117.0699 1.05
  119.0855 C9H11+ 1 119.0855 -0.35
  121.0649 C8H9O+ 2 121.0648 0.81
  122.0601 C7H8NO+ 1 122.06 0.24
  123.0808 C8H11O+ 2 123.0804 2.73
  124.0396 C6H6NO2+ 1 124.0393 2.4
  124.0757 C7H10NO+ 1 124.0757 0.24
  126.0548 C6H8NO2+ 1 126.055 -0.84
  131.0854 C10H11+ 1 131.0855 -1.11
  133.0648 C9H9O+ 2 133.0648 -0.08
  133.1011 C10H13+ 1 133.1012 -0.95
  135.0807 C9H11O+ 2 135.0804 1.65
  136.0758 C8H10NO+ 1 136.0757 0.9
  137.0595 C8H9O2+ 1 137.0597 -1.72
  138.0551 C7H8NO2+ 1 138.055 0.99
  138.0915 C8H12NO+ 1 138.0913 0.81
  139.0629 C7H9NO2+ 1 139.0628 0.56
  139.0754 C8H11O2+ 2 139.0754 -0.01
  140.0706 C7H10NO2+ 1 140.0706 0.25
  143.0855 C11H11+ 1 143.0855 0.16
  145.1012 C11H13+ 1 145.1012 0.09
  146.0964 C10H12N+ 1 146.0964 -0.28
  147.0442 C9H7O2+ 2 147.0441 0.77
  147.0807 C10H11O+ 2 147.0804 1.54
  148.0757 C9H10NO+ 1 148.0757 0.13
  149.0594 C9H9O2+ 1 149.0597 -1.75
  152.071 C8H10NO2+ 1 152.0706 2.28
  159.0801 C11H11O+ 2 159.0804 -1.89
  159.1166 C12H15+ 1 159.1168 -1.46
  160.076 C10H10NO+ 1 160.0757 1.78
  160.1122 C11H14N+ 1 160.1121 0.96
  161.0958 C11H13O+ 2 161.0961 -1.83
  162.0912 C10H12NO+ 1 162.0913 -0.84
  163.1117 C11H15O+ 2 163.1117 -0.37
  164.0706 C9H10NO2+ 1 164.0706 -0.19
  165.0909 C10H13O2+ 2 165.091 -0.56
  166.0863 C9H12NO2+ 1 166.0863 0.12
  169.101 C13H13+ 1 169.1012 -1.04
  178.1229 C11H16NO+ 1 178.1226 1.18
  180.1381 C11H18NO+ 1 180.1383 -1
  187.1121 C13H15O+ 2 187.1117 1.74
  188.1069 C12H14NO+ 1 188.107 -0.35
  190.1225 C12H16NO+ 1 190.1226 -0.86
  194.1181 C11H16NO2+ 1 194.1176 2.66
  204.1021 C12H14NO2+ 1 204.1019 1.1
  204.1385 C13H18NO+ 1 204.1383 0.83
  205.1226 C10H20ClNO+ 2 205.1228 -1.05
  206.1173 C12H16NO2+ 1 206.1176 -1.31
  208.1332 C12H18NO2+ 1 208.1332 -0.07
  222.1488 C13H20NO2+ 1 222.1489 -0.05
  232.1333 C14H18NO2+ 1 232.1332 0.54
  233.1172 C14H17O3+ 2 233.1172 0.06
  234.1485 C14H20NO2+ 1 234.1489 -1.44
  250.1438 C14H20NO3+ 1 250.1438 0.05
  251.1517 C14H21NO3+ 1 251.1516 0.37
  252.1593 C14H22NO3+ 1 252.1594 -0.4
  342.1466 C17H25ClNO4+ 1 342.1467 -0.16
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  57.0699 312202.8 10
  58.0652 307448.5 10
  67.0543 1024988 34
  70.0651 421875.2 14
  72.0443 700325 23
  74.9996 1770510.2 58
  79.0542 641258.8 21
  81.0699 690716.1 22
  82.0651 366395.9 12
  83.0492 3305546.2 110
  85.0647 639904.1 21
  91.0544 674512.7 22
  93.0699 2485492 82
  94.0651 1011782 33
  95.0492 980511.8 32
  95.0856 404331.9 13
  96.0444 4222226.5 140
  96.0807 306606.5 10
  97.0648 765103.2 25
  98.0601 3719933.5 123
  105.0699 1138118.2 37
  107.0855 1357576.4 45
  108.0809 437781.7 14
  109.0649 942674.3 31
  110.06 3138918.2 104
  111.0806 521974.8 17
  112.0758 484861.2 16
  113.0837 550842.4 18
  114.0915 447198.5 14
  117.07 1108611.5 36
  119.0855 1387428.2 46
  121.0649 2805184 93
  122.0601 838134.4 27
  123.0808 554174.8 18
  124.0396 529336.6 17
  124.0757 409043.2 13
  126.0548 794487.1 26
  131.0854 904021.8 30
  133.0648 546557.9 18
  133.1011 872965.6 29
  135.0807 1342523.6 44
  136.0758 2199955.8 73
  137.0595 695005.7 23
  138.0551 1028234.7 34
  138.0915 3034591.2 101
  139.0629 731070.1 24
  139.0754 755671 25
  140.0706 1061402 35
  143.0855 749962.5 24
  145.1012 1213628.9 40
  146.0964 452326.8 15
  147.0442 313549.2 10
  147.0807 798808.6 26
  148.0757 1464334.9 48
  149.0594 803601.1 26
  152.071 569582 18
  159.0801 662536.6 22
  159.1166 767781.8 25
  160.076 587377.9 19
  160.1122 864170.1 28
  161.0958 1174689.9 39
  162.0912 661356.1 22
  163.1117 634327.7 21
  164.0706 5910165 196
  165.0909 775447.3 25
  166.0863 29395120 978
  169.101 537457.2 17
  178.1229 460657.8 15
  180.1381 370142.1 12
  187.1121 1206736.5 40
  188.1069 1221396.2 40
  190.1225 1031469.2 34
  194.1181 419828.3 13
  204.1021 703085.4 23
  204.1385 2572053.8 85
  205.1226 2007018.9 66
  206.1173 600894.4 20
  208.1332 2363707.5 78
  222.1488 11744756 390
  232.1333 1773633.4 59
  233.1172 427395.6 14
  234.1485 758047.8 25
  250.1438 30011130 999
  251.1517 3895374.2 129
  252.1593 3400321.8 113
  342.1466 667607.8 22
//
