ACCESSION: MSBNK-UFZ-WANA320211C9CFPH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Azoxystrobin acid
CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₅N₃O₅
CH$EXACT_MASS: 389.10117058
CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
CH$LINK: CHEBI 83496
CH$LINK: PUBCHEM CID:66685656
CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N
CH$LINK: CHEMSPIDER 28184900
CH$LINK: COMPTOX DTXSID10891507

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.598 min

MS$FOCUSED_ION: BASE_PEAK 272.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9148769
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 3.11.2

PK$SPLASH: splash10-0006-0119000000-2e232c9b37f5caca7c23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0602 C8H8NO+ 1 134.06 1.02
  143.0603 C9H7N2+ 1 143.0604 -0.2
  145.0284 C9H5O2+ 1 145.0284 0.09
  171.0553 C10H7N2O+ 1 171.0553 0.22
  172.039 C10H6NO2+ 1 172.0393 -1.87
  187.051 C10H7N2O2+ 1 187.0502 4.2
  201.0662 C11H9N2O2+ 1 201.0659 1.48
  210.0666 C12H8N3O+ 2 210.0662 2.14
  216.0657 C12H10NO3+ 1 216.0655 0.86
  344.1032 C20H14N3O3+ 1 344.103 0.63
  372.0977 C21H14N3O4+ 1 372.0979 -0.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  134.0602 4913.6 71
  143.0603 4209 61
  145.0284 1224 17
  171.0553 2908.6 42
  172.039 3257.1 47
  187.051 1228.8 17
  201.0662 4980.5 72
  210.0666 2832.2 41
  216.0657 6862.5 100
  344.1032 68492.5 999
  372.0977 27920.6 407
//