ACCESSION: MSBNK-Eawag-EQ01121915
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-4521856a5d7625b85fd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.81
  91.0542 C7H7+ 1 91.0542 0.09
  102.0465 C8H6+ 1 102.0464 0.49
  103.0542 C8H7+ 1 103.0542 0.07
  115.0542 C9H7+ 1 115.0542 0.13
  116.0624 C9H8+ 1 116.0621 2.71
  117.0699 C9H9+ 1 117.0699 0.03
  119.0851 C9H11+ 1 119.0855 -3.34
  128.0623 C10H8+ 1 128.0621 2.22
  129.0702 C10H9+ 1 129.0699 2.21
  130.0414 C9H6O+ 1 130.0413 0.28
  131.0492 C9H7O+ 1 131.0491 0.52
  145.0648 C10H9O+ 1 145.0648 0.07
  146.0724 C10H10O+ 1 146.0726 -1.58
  203.0853 C16H11+ 1 203.0855 -1.22
  215.0866 C17H11+ 1 215.0855 4.82
  231.0803 C17H11O+ 1 231.0804 -0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0389 86090.1 8
  91.0542 3204120.2 330
  102.0465 5757533 593
  103.0542 2116948.8 218
  115.0542 9686208 999
  116.0624 477742.5 49
  117.0699 4105706 423
  119.0851 78028.2 8
  128.0623 386935.1 39
  129.0702 90713.7 9
  130.0414 3190568.2 329
  131.0492 925145 95
  145.0648 2718330.5 280
  146.0724 557163.2 57
  203.0853 151493.2 15
  215.0866 116738.7 12
  231.0803 152742 15
//