ACCESSION: MSBNK-Eawag-EQ01121912
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-08f440d2e4e10c608fcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.09
  115.0546 C9H7+ 1 115.0542 2.85
  117.0699 C9H9+ 1 117.0699 -0.04
  129.0699 C10H9+ 1 129.0699 0.44
  130.0418 C9H6O+ 1 130.0413 4.04
  131.049 C9H7O+ 1 131.0491 -0.76
  131.0854 C10H11+ 1 131.0855 -1.06
  145.0648 C10H9O+ 1 145.0648 0.28
  146.0725 C10H10O+ 1 146.0726 -1.06
  147.0808 C10H11O+ 1 147.0804 2.39
  173.0597 C11H9O2+ 1 173.0597 -0.28
  177.0909 C11H13O2+ 1 177.091 -0.4
  205.0855 C12H13O3+ 1 205.0859 -1.93
  259.0971 C15H15O4+ 1 259.0965 2.3
  317.154 C22H21O2+ 1 317.1536 1.15
  318.1618 C22H22O2+ 1 318.1614 1.3
  345.1502 C23H21O3+ 1 345.1485 4.95
  373.1436 C24H21O4+ 1 373.1434 0.32
  377.1756 C24H25O4+ 1 377.1747 2.29
  405.1716 C25H25O5+ 1 405.1697 4.86
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.0542 238767.6 6
  115.0546 757779.8 19
  117.0699 2123454 54
  129.0699 214947.6 5
  130.0418 203599 5
  131.049 216098 5
  131.0854 338114 8
  145.0648 38617832 999
  146.0725 666334.6 17
  147.0808 294604.9 7
  173.0597 618679.9 16
  177.0909 1049072.8 27
  205.0855 207012.4 5
  259.0971 636449.7 16
  317.154 524081.6 13
  318.1618 433839.1 11
  345.1502 679650.4 17
  373.1436 169065.4 4
  377.1756 228133.4 5
  405.1716 451775.9 11
//