MassBank Record: EA008904



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17N3O5 CH$EXACT_MASS: 403.1163 CH$SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1 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$LINK: PUBCHEM CID:3034285 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N CH$LINK: CHEMSPIDER 2298772
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //