ACCESSION: EA008905
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  89.0384 1 C7H5+ 89.0386 -1.42
  103.0421 1 C7H5N+ 103.0417 4.65
  107.0489 1 C7H7O+ 107.0491 -2.16
  114.0337 1 C8H4N+ 114.0338 -1.01
  120.0442 1 C7H6NO+ 120.0444 -1.33
  129.0331 1 C9H5O+ 129.0335 -3.11
  129.0446 1 C8H5N2+ 129.0447 -0.66
  130.0293 1 C8H4NO+ 130.0287 4.69
  130.0398 1 C7H4N3+ 130.04 -1.1
  133.0286 1 C8H5O2+ 133.0284 1.46
  133.0521 1 C8H7NO+ 133.0522 -0.79
  134.0599 1 C8H8NO+ 134.06 -1.05
  141.0447 1 C9H5N2+ 141.0447 -0.46
  143.0361 1 C9H5NO+ 143.0366 -3.18
  143.0603 1 C9H7N2+ 143.0604 -0.24
  144.0443 1 C9H6NO+ 144.0444 -0.7
  145.0284 1 C9H5O2+ 145.0284 0.1
  145.0522 1 C9H7NO+ 145.0522 0.17
  154.0526 1 C10H6N2+ 154.0525 0.33
  155.06 1 C10H7N2+ 155.0604 -2.67
  156.0442 1 C10H6NO+ 156.0444 -0.96
  157.0285 1 C10H5O2+ 157.0284 0.92
  157.0519 1 C10H7NO+ 157.0522 -1.82
  162.0555 1 C9H8NO2+ 162.055 3.12
  169.0396 1 C10H5N2O+ 169.0396 -0.29
  170.0472 1 C10H6N2O+ 170.0475 -1.61
  171.0309 1 C10H5NO2+ 171.0315 -3.57
  171.0552 1 C10H7N2O+ 171.0553 -0.58
  172.0392 1 C10H6NO2+ 172.0393 -0.73
  173.0474 1 C10H7NO2+ 173.0471 1.85
  177.0547 1 C10H9O3+ 177.0546 0.17
  182.0476 1 C11H6N2O+ 182.0475 0.53
  183.0552 1 C11H7N2O+ 183.0553 -0.27
  184.0398 1 C11H6NO2+ 184.0393 2.74
  186.0556 1 C11H8NO2+ 186.055 3.52
  199.05 1 C11H7N2O2+ 199.0502 -0.92
  200.0342 1 C11H6NO3+ 200.0342 -0.25
  201.0418 1 C11H7NO3+ 201.042 -1.02
  201.0667 1 C11H9N2O2+ 201.0659 4.26
  210.0421 1 C12H6N2O2+ 210.0424 -1.33
  210.066 1 C12H8N3O+ 210.0662 -0.8
  211.0499 1 C12H7N2O2+ 211.0502 -1.39
  216.0653 1 C12H10NO3+ 216.0655 -0.97
  242.0321 1 C12H6N2O4+ 242.0322 -0.45
  244.0876 1 C16H10N3+ 244.0869 2.65
  245.0702 1 C16H9N2O+ 245.0709 -3.14
  246.0778 1 C16H10N2O+ 246.0788 -3.96
  247.0863 1 C16H11N2O+ 247.0866 -1.21
  259.0874 1 C17H11N2O+ 259.0866 3.17
  272.0818 1 C17H10N3O+ 272.0818 -0.29
  273.0881 1 C14H13N2O4+ 273.087 4.16
  275.0813 1 C17H11N2O2+ 275.0815 -0.71
  288.1121 1 C18H14N3O+ 288.1131 -3.6
  300.0761 1 C18H10N3O2+ 300.0768 -2.11
  301.0842 1 C18H11N3O2+ 301.0846 -1.16
  328.0713 1 C19H10N3O3+ 328.0717 -1.18
  329.079 1 C19H11N3O3+ 329.0795 -1.53
  344.1021 1 C20H14N3O3+ 344.103 -2.58
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  89.0384 12476.8 19
  103.0421 5788.3 8
  107.0489 16149.1 25
  114.0337 11816.6 18
  120.0442 29109.4 45
  129.0331 13564.7 21
  129.0446 57592.5 89
  130.0293 6189.6 9
  130.0398 34676.1 53
  133.0286 6453.7 10
  133.0521 51876.1 80
  134.0599 111820.3 173
  141.0447 29138 45
  143.0361 22936.3 35
  143.0603 54698.6 84
  144.0443 8873.2 13
  145.0284 27680.8 42
  145.0522 41002.8 63
  154.0526 8023.3 12
  155.06 13956.2 21
  156.0442 162440.8 252
  157.0285 13022.7 20
  157.0519 6723.9 10
  162.0555 7099.4 11
  169.0396 53421.5 82
  170.0472 18822.1 29
  171.0309 13868.5 21
  171.0552 42751 66
  172.0392 215335.1 334
  173.0474 25765.2 39
  177.0547 24633.6 38
  182.0476 29332.1 45
  183.0552 380467.4 590
  184.0398 8733.2 13
  186.0556 8424.6 13
  199.05 100331.1 155
  200.0342 152194.8 236
  201.0418 125170.8 194
  201.0667 21591.4 33
  210.0421 93787.4 145
  210.066 13547.6 21
  211.0499 32049.8 49
  216.0653 39130.8 60
  242.0321 24453 37
  244.0876 7672.6 11
  245.0702 14041.3 21
  246.0778 14291.2 22
  247.0863 7876.2 12
  259.0874 8515.2 13
  272.0818 85077.9 132
  273.0881 68840.9 106
  275.0813 15042.9 23
  288.1121 8563.4 13
  300.0761 97582.1 151
  301.0842 194292 301
  328.0713 274877.9 426
  329.079 643521.5 999
  344.1021 57922.6 89
