ACCESSION: MSBNK-Eawag-EQ01121914
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-014j-0900000000-17458c31a653742dc84d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.51
  102.0465 C8H6+ 1 102.0464 0.64
  103.0541 C8H7+ 1 103.0542 -1.19
  115.0542 C9H7+ 1 115.0542 0.06
  116.062 C9H8+ 1 116.0621 -0.78
  117.0699 C9H9+ 1 117.0699 0.22
  119.0857 C9H11+ 1 119.0855 1.14
  128.0621 C10H8+ 1 128.0621 0.67
  129.0698 C10H9+ 1 129.0699 -0.39
  130.0413 C9H6O+ 1 130.0413 -0.07
  131.0493 C9H7O+ 1 131.0491 0.87
  145.0648 C10H9O+ 1 145.0648 -0.03
  146.0728 C10H10O+ 1 146.0726 1.03
  147.08 C10H11O+ 1 147.0804 -2.7
  149.0239 C8H5O3+ 1 149.0233 3.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0543 1962192.9 220
  102.0465 1893016.8 212
  103.0541 1098541.9 123
  115.0542 7429258 834
  116.062 309986.4 34
  117.0699 7179020.5 806
  119.0857 91036.8 10
  128.0621 201805.3 22
  129.0698 157600.3 17
  130.0413 2742940 308
  131.0493 847327.7 95
  145.0648 8891327 999
  146.0728 972433 109
  147.08 99625.1 11
  149.0239 140255.2 15
//