ACCESSION: MSBNK-Eawag-EQ01121913
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-f2885c6ef7ff6dd35538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.33
  102.0464 C8H6+ 1 102.0464 -0.25
  103.0544 C8H7+ 1 103.0542 2.07
  115.0542 C9H7+ 1 115.0542 0.13
  116.0621 C9H8+ 1 116.0621 0.34
  117.0699 C9H9+ 1 117.0699 -0.1
  129.0698 C10H9+ 1 129.0699 -0.39
  130.0414 C9H6O+ 1 130.0413 0.63
  131.0493 C9H7O+ 1 131.0491 1.57
  131.0855 C10H11+ 1 131.0855 -0.24
  145.0648 C10H9O+ 1 145.0648 -0.03
  146.0729 C10H10O+ 1 146.0726 1.97
  147.0802 C10H11O+ 1 147.0804 -1.35
  149.0235 C8H5O3+ 1 149.0233 1.17
  173.0595 C11H9O2+ 1 173.0597 -0.99
  177.0906 C11H13O2+ 1 177.091 -2.03
  317.1532 C22H21O2+ 1 317.1536 -1.35
  318.1614 C22H22O2+ 1 318.1614 -0.14
  345.1497 C23H21O3+ 1 345.1485 3.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 879205.2 38
  102.0464 413904.3 17
  103.0544 370774.4 16
  115.0542 3806446.2 165
  116.0621 122879.4 5
  117.0699 6420773.5 278
  129.0698 312476.1 13
  130.0414 914068.2 39
  131.0493 396632 17
  131.0855 191979 8
  145.0648 23013248 999
  146.0729 1082746 47
  147.0802 319339.9 13
  149.0235 153268.9 6
  173.0595 273205.1 11
  177.0906 243254.9 10
  317.1532 664621.6 28
  318.1614 171446.8 7
  345.1497 244387.4 10
//