ACCESSION: MSBNK-Eawag-EQ01121918
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9600000000-38a4e156676ad0bac25b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.26
  51.023 C4H3+ 1 51.0229 0.64
  52.0309 C4H4+ 1 52.0308 2.17
  53.0386 C4H5+ 1 53.0386 0.83
  63.0229 C5H3+ 1 63.0229 -0.06
  65.0387 C5H5+ 1 65.0386 1.26
  74.0151 C6H2+ 1 74.0151 -0.47
  76.0308 C6H4+ 1 76.0308 0.62
  77.0387 C6H5+ 1 77.0386 1.14
  78.0465 C6H6+ 1 78.0464 0.97
  89.0386 C7H5+ 1 89.0386 0
  91.0544 C7H7+ 1 91.0542 1.43
  94.0413 C6H6O+ 1 94.0413 -0.47
  95.0491 C6H7O+ 1 95.0491 -0.51
  102.0465 C8H6+ 1 102.0464 0.49
  103.0543 C8H7+ 1 103.0542 0.88
  115.0543 C9H7+ 1 115.0542 0.79
  128.0622 C10H8+ 1 128.0621 1.27
  189.0702 C15H9+ 1 189.0699 1.87
  202.078 C16H10+ 1 202.0777 1.41
  215.0863 C17H11+ 1 215.0855 3.62
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 945117.4 140
  51.023 938323.7 139
  52.0309 273033.9 40
  53.0386 457073.1 67
  63.0229 931344.7 138
  65.0387 1183333.4 175
  74.0151 697091.1 103
  76.0308 3042178.2 452
  77.0387 1659647.2 246
  78.0465 245941.6 36
  89.0386 662957.2 98
  91.0544 937941.1 139
  94.0413 160110.6 23
  95.0491 603175.9 89
  102.0465 6723074 999
  103.0543 1147209.1 170
  115.0543 1151712.5 171
  128.0622 147883.5 21
  189.0702 190712.6 28
  202.078 290525.2 43
  215.0863 126427.2 18
//