ACCESSION: MSBNK-Eawag-EQ00317809
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9000000000-4965943b37d3c1b1fff7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.03
  51.023 C4H3+ 1 51.0229 0.67
  52.0308 C4H4+ 1 52.0308 0.63
  53.0023 C3HO+ 1 53.0022 2.13
  53.0386 C4H5+ 1 53.0386 0.25
  54.0338 C3H4N+ 1 54.0338 0.29
  55.0543 C4H7+ 1 55.0542 1.09
  56.0495 C3H6N+ 1 56.0495 0.39
  63.0229 C5H3+ 1 63.0229 -0.11
  65.0386 C5H5+ 1 65.0386 -0.13
  66.0339 C4H4N+ 1 66.0338 0.69
  66.0465 C5H6+ 1 66.0464 1.34
  67.0417 C4H5N+ 1 67.0417 0.75
  67.0543 C5H7+ 1 67.0542 0.6
  68.0494 C4H6N+ 1 68.0495 -1.2
  74.9995 C3H4Cl+ 1 74.9996 -1.41
  75.0231 C6H3+ 1 75.0229 1.75
  77.0385 C6H5+ 1 77.0386 -0.4
  78.0465 C6H6+ 1 78.0464 0.68
  79.0541 C6H7+ 1 79.0542 -1.24
  80.0495 C5H6N+ 1 80.0495 -0.25
  81.0574 C5H7N+ 1 81.0573 1.26
  89.0386 C7H5+ 1 89.0386 0.16
  91.0543 C7H7+ 1 91.0542 0.38
  92.0495 C6H6N+ 1 92.0495 -0.21
  93.0574 C6H7N+ 1 93.0573 0.65
  95.0491 C6H7O+ 1 95.0491 -0.01
  96.0443 C5H6NO+ 1 96.0444 -1.13
  103.0542 C8H7+ 1 103.0542 0.11
  115.0544 C9H7+ 1 115.0542 1.84
  130.0652 C9H8N+ 1 130.0651 0.52
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0152 1869878 376
  51.023 4959549.5 999
  52.0308 228443.1 46
  53.0023 597242.1 120
  53.0386 2213835.8 445
  54.0338 799141.1 160
  55.0543 300988 60
  56.0495 766936.1 154
  63.0229 608987 122
  65.0386 3505522.2 706
  66.0339 899604.1 181
  66.0465 480261.8 96
  67.0417 813679.5 163
  67.0543 456944.5 92
  68.0494 808983 162
  74.9995 682843.7 137
  75.0231 186715.5 37
  77.0385 1353791.2 272
  78.0465 520198.4 104
  79.0541 597927.4 120
  80.0495 1495350.8 301
  81.0574 173234.5 34
  89.0386 505937.2 101
  91.0543 1856607 373
  92.0495 219325.1 44
  93.0574 530035.2 106
  95.0491 4287178 863
  96.0443 668368.8 134
  103.0542 377803 76
  115.0544 822995.2 165
  130.0652 161543.2 32
//
