ACCESSION: MSBNK-Eawag-EA008904
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 89

CH$NAME: Azoxystrobin
CH$NAME: Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇N₃O₅
CH$EXACT_MASS: 403.1168206
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
CH$LINK: CAS 131860-33-8
CH$LINK: CHEBI 40909
CH$LINK: CHEMSPIDER 2298772
CH$LINK: COMPTOX DTXSID0032520
CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: KEGG C18558
CH$LINK: PUBCHEM CID:3034285

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004l-0119000000-b5fc66d47037333f6e6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.045 C8H5N2+ 1 129.0447 1.9
  130.0402 C7H4N3+ 1 130.04 2.05
  134.0599 C8H8NO+ 1 134.06 -0.67
  141.0448 C9H5N2+ 1 141.0447 0.61
  143.0604 C9H7N2+ 1 143.0604 0.11
  145.0289 C9H5O2+ 1 145.0284 3.13
  156.0443 C10H6NO+ 1 156.0444 -0.58
  161.0703 C9H9N2O+ 1 161.0709 -4.09
  162.055 C9H8NO2+ 1 162.055 0.46
  169.0396 C10H5N2O+ 1 169.0396 -0.17
  171.0556 C10H7N2O+ 1 171.0553 1.76
  172.0391 C10H6NO2+ 1 172.0393 -1.02
  177.0545 C10H9O3+ 1 177.0546 -0.85
  182.0713 C11H8N3+ 1 182.0713 0.2
  183.0552 C11H7N2O+ 1 183.0553 -0.43
  199.0496 C11H7N2O2+ 1 199.0502 -3.08
  201.0416 C11H7NO3+ 1 201.042 -2.36
  201.066 C11H9N2O2+ 1 201.0659 0.68
  202.0497 C11H8NO3+ 1 202.0499 -0.74
  210.0423 C12H6N2O2+ 1 210.0424 -0.18
  210.0658 C12H8N3O+ 1 210.0662 -1.8
  211.0504 C12H7N2O2+ 1 211.0502 1.02
  216.0654 C12H10NO3+ 1 216.0655 -0.69
  225.066 C13H9N2O2+ 1 225.0659 0.69
  262.086 C17H12NO2+ 1 262.0863 -0.97
  272.0825 C17H10N3O+ 2 272.0818 2.51
  273.0883 C14H13N2O4+ 1 273.087 4.75
  284.0835 C20H12O2+ 1 284.0832 1.16
  287.0802 C18H11N2O2+ 2 287.0815 -4.47
  289.0967 C18H13N2O2+ 1 289.0972 -1.57
  303.0756 C18H11N2O3+ 1 303.0764 -2.87
  312.0783 C19H10N3O2+ 2 312.0768 4.8
  315.0996 C19H13N3O2+ 1 315.1002 -2.12
  316.1076 C19H14N3O2+ 1 316.1081 -1.59
  317.0908 C19H13N2O3+ 1 317.0921 -4.1
  328.0712 C19H10N3O3+ 1 328.0717 -1.33
  329.079 C19H11N3O3+ 1 329.0795 -1.38
  340.0701 C20H10N3O3+ 1 340.0717 -4.55
  344.1026 C20H14N3O3+ 2 344.103 -1.04
  372.0974 C21H14N3O4+ 1 372.0979 -1.35
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  129.045 17758.4 14
  130.0402 5933.3 4
  134.0599 86475.8 68
  141.0448 6543.1 5
  143.0604 57978 46
  145.0289 29900.3 23
  156.0443 14176.7 11
  161.0703 6376.3 5
  162.055 21037.2 16
  169.0396 40243 32
  171.0556 23219.6 18
  172.0391 63352.1 50
  177.0545 25101.5 20
  182.0713 10382.6 8
  183.0552 47685.9 38
  199.0496 7802.1 6
  201.0416 53570.8 42
  201.066 53421.2 42
  202.0497 7941.8 6
  210.0423 36670.2 29
  210.0658 42486.1 33
  211.0504 13787.2 10
  216.0654 145082.5 115
  225.066 7994.8 6
  262.086 7587.9 6
  272.0825 9382.5 7
  273.0883 15457.9 12
  284.0835 6028.8 4
  287.0802 28913.3 23
  289.0967 12763.7 10
  303.0756 27521.8 21
  312.0783 15763.4 12
  315.0996 20472.5 16
  316.1076 76551.7 61
  317.0908 22430 17
  328.0712 56802 45
  329.079 1253635.2 999
  340.0701 7996.8 6
  344.1026 1118328.9 891
  372.0974 209221.1 166
//