ACCESSION: MSBNK-Eawag-EQ00317808
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0fr2-9000000000-1de7d28416ae92f2a9c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.19
  51.023 C4H3+ 1 51.0229 0.67
  53.0022 C3HO+ 1 53.0022 -0.53
  53.0386 C4H5+ 1 53.0386 0.75
  54.0339 C3H4N+ 1 54.0338 0.93
  55.0178 C3H3O+ 1 55.0178 -0.43
  56.0495 C3H6N+ 1 56.0495 -0.15
  63.0229 C5H3+ 1 63.0229 -0.96
  65.0386 C5H5+ 1 65.0386 0.46
  66.0339 C4H4N+ 1 66.0338 1.04
  67.0417 C4H5N+ 1 67.0417 0.87
  67.0542 C5H7+ 1 67.0542 -0.65
  68.0131 C3H2NO+ 1 68.0131 -0.29
  68.0495 C4H6N+ 1 68.0495 0.71
  69.0334 C4H5O+ 1 69.0335 -1.91
  74.9996 C3H4Cl+ 1 74.9996 -0.4
  77.0385 C6H5+ 1 77.0386 -0.6
  78.0464 C6H6+ 1 78.0464 0.38
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0495 C5H6N+ 1 80.0495 0.13
  81.0572 C5H7N+ 1 81.0573 -1
  82.065 C5H8N+ 1 82.0651 -1.32
  89.0386 C7H5+ 1 89.0386 -0.27
  91.0543 C7H7+ 1 91.0542 0.47
  92.0496 C6H6N+ 1 92.0495 0.86
  93.0573 C6H7N+ 1 93.0573 0.4
  94.0653 C6H8N+ 1 94.0651 2.31
  95.0492 C6H7O+ 2 95.0491 0.55
  96.0444 C5H6NO+ 1 96.0444 -0.34
  102.0464 C8H6+ 1 102.0464 0.28
  103.0542 C8H7+ 1 103.0542 -0.04
  104.0494 C7H6N+ 1 104.0495 -0.69
  107.0489 C7H7O+ 1 107.0491 -1.82
  108.0809 C7H10N+ 1 108.0808 1.24
  115.0542 C9H7+ 1 115.0542 0.19
  117.0573 C8H7N+ 1 117.0573 -0.03
  128.0622 C10H8+ 1 128.0621 1.07
  130.0649 C9H8N+ 1 130.0651 -1.47
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0151 977559.4 155
  51.023 3287597.8 524
  53.0022 453598.8 72
  53.0386 3095534.8 493
  54.0339 727962.8 116
  55.0178 604468.4 96
  56.0495 1758012.4 280
  63.0229 296047.6 47
  65.0386 4144345.5 660
  66.0339 548258.3 87
  67.0417 897424.6 143
  67.0542 865162.9 137
  68.0131 380902.3 60
  68.0495 1445305.6 230
  69.0334 281427.7 44
  74.9996 1096764.2 174
  77.0385 1575077 251
  78.0464 553526.2 88
  79.0542 1531307.9 244
  80.0495 1600502.1 255
  81.0572 369147.1 58
  82.065 603293.6 96
  89.0386 493562.7 78
  91.0543 3802135.2 606
  92.0496 303514 48
  93.0573 1076113.2 171
  94.0653 636742.6 101
  95.0492 6265947 999
  96.0444 1617802.6 257
  102.0464 257095 40
  103.0542 1221317.4 194
  104.0494 202909.8 32
  107.0489 177601.5 28
  108.0809 132220.4 21
  115.0542 1391263.1 221
  117.0573 384848.4 61
  128.0622 494690.1 78
  130.0649 215330.1 34
//
