ACCESSION: EA008904
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  129.045 1 C8H5N2+ 129.0447 1.9
  130.0402 1 C7H4N3+ 130.04 2.05
  134.0599 1 C8H8NO+ 134.06 -0.67
  141.0448 1 C9H5N2+ 141.0447 0.61
  143.0604 1 C9H7N2+ 143.0604 0.11
  145.0289 1 C9H5O2+ 145.0284 3.13
  156.0443 1 C10H6NO+ 156.0444 -0.58
  161.0703 1 C9H9N2O+ 161.0709 -4.09
  162.055 1 C9H8NO2+ 162.055 0.46
  169.0396 1 C10H5N2O+ 169.0396 -0.17
  171.0556 1 C10H7N2O+ 171.0553 1.76
  172.0391 1 C10H6NO2+ 172.0393 -1.02
  177.0545 1 C10H9O3+ 177.0546 -0.85
  182.0713 1 C11H8N3+ 182.0713 0.2
  183.0552 1 C11H7N2O+ 183.0553 -0.43
  199.0496 1 C11H7N2O2+ 199.0502 -3.08
  201.0416 1 C11H7NO3+ 201.042 -2.36
  201.066 1 C11H9N2O2+ 201.0659 0.68
  202.0497 1 C11H8NO3+ 202.0499 -0.74
  210.0423 1 C12H6N2O2+ 210.0424 -0.18
  210.0658 1 C12H8N3O+ 210.0662 -1.8
  211.0504 1 C12H7N2O2+ 211.0502 1.02
  216.0654 1 C12H10NO3+ 216.0655 -0.69
  225.066 1 C13H9N2O2+ 225.0659 0.69
  262.086 1 C17H12NO2+ 262.0863 -0.97
  272.0825 1 C17H10N3O+ 272.0818 2.51
  273.0883 1 C14H13N2O4+ 273.087 4.75
  284.0835 1 C20H12O2+ 284.0832 1.16
  287.0802 1 C18H11N2O2+ 287.0815 -4.47
  289.0967 1 C18H13N2O2+ 289.0972 -1.57
  303.0756 1 C18H11N2O3+ 303.0764 -2.87
  312.0783 1 C19H10N3O2+ 312.0768 4.8
  315.0996 1 C19H13N3O2+ 315.1002 -2.12
  316.1076 1 C19H14N3O2+ 316.1081 -1.59
  317.0908 1 C19H13N2O3+ 317.0921 -4.1
  328.0712 1 C19H10N3O3+ 328.0717 -1.33
  329.079 1 C19H11N3O3+ 329.0795 -1.38
  340.0701 1 C20H10N3O3+ 340.0717 -4.55
  344.1026 1 C20H14N3O3+ 344.103 -1.04
  372.0974 1 C21H14N3O4+ 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
