ACCESSION: MSBNK-Eawag-EQ01124005
RECORD_TITLE: Enoxastrobin; LC-ESI-QFT; MS2; CE: 75%; 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 11240

CH$NAME: Enoxastrobin
CH$NAME: methyl 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₂ClNO₄
CH$EXACT_MASS: 399.1237
CH$SMILES: CC(=NOCC1=CC=CC=C1C(=COC)C(=O)OC)C=CC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3
CH$LINK: PUBCHEM CID:73770766
CH$LINK: INCHIKEY VMNULHCTRPXWFJ-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429
AC$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 13.142 min

MS$FOCUSED_ION: BASE_PEAK 400.1307
MS$FOCUSED_ION: PRECURSOR_M/Z 400.131
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$SPLASH: splash10-0uy0-0900000000-830a8ab5728ebb370aaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.33
  75.0229 C6H3+ 1 75.0229 -0.73
  77.0386 C6H5+ 1 77.0386 -0.24
  91.0542 C7H7+ 1 91.0542 -0.24
  101.0386 C8H5+ 1 101.0386 0.02
  102.0464 C8H6+ 1 102.0464 -0.03
  103.0545 C8H7+ 1 103.0542 2.29
  115.0542 C9H7+ 1 115.0542 0.06
  117.0698 C9H9+ 1 117.0699 -0.36
  119.0492 C8H7O+ 2 119.0491 0.45
  130.0413 C9H6O+ 2 130.0413 -0.19
  131.0491 C9H7O+ 2 131.0491 -0.06
  137.0152 C8H6Cl+ 1 137.0153 -0.09
  145.0648 C10H9O+ 2 145.0648 0.07
  146.0722 C10H10O+ 1 146.0726 -2.52
  178.0419 C10H9ClN+ 2 178.0418 0.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 541339.2 18
  75.0229 832963.1 28
  77.0386 845198.6 29
  91.0542 3520444.5 120
  101.0386 3953425 135
  102.0464 29098576 999
  103.0545 1283926.6 44
  115.0542 11221796 385
  117.0698 10730203 368
  119.0492 1000478.2 34
  130.0413 3680756.5 126
  131.0491 1341210.6 46
  137.0152 25922564 889
  145.0648 14990248 514
  146.0722 1335886.5 45
  178.0419 295847.5 10
//