ACCESSION: MSBNK-Eawag-EQ01121911
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-0910000000-33eae9dc5d5b2938e636
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.07 C9H9+ 1 117.0699 1.01
  145.0648 C10H9O+ 1 145.0648 0.18
  173.0602 C11H9O2+ 1 173.0597 2.8
  177.0911 C11H13O2+ 1 177.091 0.55
  205.0862 C12H13O3+ 1 205.0859 1.34
  259.0971 C15H15O4+ 1 259.0965 2.53
  317.155 C22H21O2+ 1 317.1536 4.33
  345.1487 C23H21O3+ 1 345.1485 0.62
  373.144 C24H21O4+ 1 373.1434 1.46
  377.1747 C24H25O4+ 1 377.1747 -0.06
  405.1706 C25H25O5+ 1 405.1697 2.37
  437.1947 C26H29O6+ 1 437.1959 -2.66
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  117.07 119296.3 3
  145.0648 32733786 999
  173.0602 674659.9 20
  177.0911 1003166 30
  205.0862 4117638.5 125
  259.0971 771533.8 23
  317.155 127835.1 3
  345.1487 762495.9 23
  373.144 631132.3 19
  377.1747 424431.8 12
  405.1706 2125160.5 64
  437.1947 274445.4 8
//