ACCESSION: MSBNK-Eawag-EQ01124004
RECORD_TITLE: Enoxastrobin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000j-0900000000-40403dcb9cc61c951773
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.68
  101.0386 C8H5+ 1 101.0386 0.25
  102.0464 C8H6+ 1 102.0464 -0.11
  103.0543 C8H7+ 1 103.0542 0.66
  115.0542 C9H7+ 1 115.0542 0.13
  117.0698 C9H9+ 1 117.0699 -0.23
  130.0409 C9H6O+ 1 130.0413 -3
  131.0494 C9H7O+ 2 131.0491 1.69
  131.0857 C10H11+ 1 131.0855 1.27
  137.0152 C8H6Cl+ 1 137.0153 -0.31
  145.0647 C10H9O+ 2 145.0648 -0.35
  146.0726 C10H10O+ 2 146.0726 -0.02
  147.0808 C7H14ClN+ 2 147.0809 -0.61
  177.0909 C11H13O2+ 2 177.091 -0.74
  178.0419 C10H9ClN+ 2 178.0418 0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0543 1133308.1 21
  101.0386 1427315.5 27
  102.0464 16658546 316
  103.0543 244242.9 4
  115.0542 3796440.5 72
  117.0698 8083227.5 153
  130.0409 859686.4 16
  131.0494 587880.2 11
  131.0857 243101.1 4
  137.0152 52504720 999
  145.0647 32448956 617
  146.0726 1406321.6 26
  147.0808 384413.3 7
  177.0909 386750.1 7
  178.0419 1992536.5 37
//