ACCESSION: MSBNK-Eawag-EQ01121916
RECORD_TITLE: Coumoxystrobin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0udi-2900000000-30ef3c62c32b11f28429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.08
53.0385 C4H5+ 1 53.0386 -1.18
65.0385 C5H5+ 1 65.0386 -1.09
74.0149 C6H2+ 1 74.0151 -3.05
76.0308 C6H4+ 1 76.0308 0.42
77.0385 C6H5+ 1 77.0386 -1.33
78.0465 C6H6+ 1 78.0464 1.56
89.0387 C7H5+ 1 89.0386 1.89
91.0542 C7H7+ 1 91.0542 0.01
95.0492 C6H7O+ 1 95.0491 0.77
102.0464 C8H6+ 1 102.0464 0.04
103.0543 C8H7+ 1 103.0542 0.81
104.0617 C8H8+ 1 104.0621 -3.21
115.0542 C9H7+ 1 115.0542 0
116.0622 C9H8+ 1 116.0621 1.13
117.0699 C9H9+ 1 117.0699 0.55
128.0623 C10H8+ 1 128.0621 1.74
130.0413 C9H6O+ 1 130.0413 -0.42
131.049 C9H7O+ 1 131.0491 -1.34
145.0655 C10H9O+ 1 145.0648 4.59
178.0779 C14H10+ 1 178.0777 1.05
191.0851 C15H11+ 1 191.0855 -2.03
203.0851 C16H11+ 1 203.0855 -2.04
215.0853 C17H11+ 1 215.0855 -1.14
231.0805 C17H11O+ 1 231.0804 0.32
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51.0229 79972.3 6
53.0385 167129.9 12
65.0385 437199.3 33
74.0149 87814.4 6
76.0308 390621 29
77.0385 669739.9 51
78.0465 100314.2 7
89.0387 493950.5 37
91.0542 3383857.2 258
95.0492 165794 12
102.0464 13093460 999
103.0543 3725680.2 284
104.0617 135546.2 10
115.0542 6225301.5 474
116.0622 380388.7 29
117.0699 695636.5 53
128.0623 339499.9 25
130.0413 1109083.2 84
131.049 524749.9 40
145.0655 163309 12
178.0779 218784.5 16
191.0851 86155.4 6
203.0851 164247.7 12
215.0853 146412.4 11
231.0805 141796.7 10
//
