ACCESSION: MSBNK-Eawag-EQ01121917
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11219

CH$NAME: Coumoxystrobin
CH$NAME: methyl 2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₆H₂₈O₆
CH$EXACT_MASS: 436.1886
CH$SMILES: CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3C(=COC)C(=O)OC)OC1=O)C
CH$IUPAC: InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3
CH$LINK: PUBCHEM CID:75114051
CH$LINK: INCHIKEY CWVRPJSBNHNJSI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 95776751

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467
AC$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 13.421 min

MS$FOCUSED_ION: BASE_PEAK 332.3312
MS$FOCUSED_ION: PRECURSOR_M/Z 437.1959
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0udi-4900000000-46880b6646b08d9a2b1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.56
  51.0228 C4H3+ 1 51.0229 -2.58
  52.0308 C4H4+ 1 52.0308 0.99
  53.0386 C4H5+ 1 53.0386 0.98
  63.023 C5H3+ 1 63.0229 0.49
  65.0386 C5H5+ 1 65.0386 0.09
  74.0151 C6H2+ 1 74.0151 -0.16
  76.0307 C6H4+ 1 76.0308 -0.08
  77.0386 C6H5+ 1 77.0386 0.05
  78.0462 C6H6+ 1 78.0464 -2.16
  89.0385 C7H5+ 1 89.0386 -0.51
  91.0543 C7H7+ 1 91.0542 0.26
  95.0492 C6H7O+ 1 95.0491 0.61
  102.0464 C8H6+ 1 102.0464 0.04
  103.0543 C8H7+ 1 103.0542 0.44
  115.0542 C9H7+ 1 115.0542 -0.07
  116.0625 C9H8+ 1 116.0621 3.83
  131.0488 C9H7O+ 1 131.0491 -2.85
  178.0775 C14H10+ 1 178.0777 -1.26
  189.0699 C15H9+ 1 189.0699 0.01
  203.0849 C16H11+ 1 203.0855 -2.94
  215.0856 C17H11+ 1 215.0855 0.57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 328159.2 26
  51.0228 392466.4 31
  52.0308 130027.8 10
  53.0386 331212 26
  63.023 472651.2 38
  65.0386 831788.9 67
  74.0151 289671.9 23
  76.0307 1703916.9 138
  77.0386 1405355.1 114
  78.0462 171347.5 13
  89.0385 793864.9 64
  91.0543 2076322.2 168
  95.0492 413567.2 33
  102.0464 12296160 999
  103.0543 2590383.8 210
  115.0542 3159725 256
  116.0625 72171.5 5
  131.0488 152700.5 12
  178.0775 147201.9 11
  189.0699 207713.5 16
  203.0849 124965.5 10
  215.0856 255159.9 20
//