ACCESSION: EA008907
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  65.0385 1 C5H5+ 65.0386 -1.18
  68.997 1 C3HO2+ 68.9971 -1.1
  77.0385 1 C6H5+ 77.0386 -0.6
  78.0461 1 C6H6+ 78.0464 -3.35
  79.0542 1 C6H7+ 79.0542 0.3
  89.0386 1 C7H5+ 89.0386 -0.3
  91.0416 1 C6H5N+ 91.0417 -0.56
  91.0541 1 C7H7+ 91.0542 -1.5
  102.0339 1 C7H4N+ 102.0338 0.34
  102.0461 1 C8H6+ 102.0464 -3.15
  103.0417 1 C7H5N+ 103.0417 0.58
  103.0541 1 C8H7+ 103.0542 -1.52
  104.0495 1 C7H6N+ 104.0495 -0.05
  105.0336 1 C7H5O+ 105.0335 1.32
  105.0449 1 C6H5N2+ 105.0447 1.86
  105.0571 1 C7H7N+ 105.0573 -2.39
  107.0487 1 C7H7O+ 107.0491 -3.75
  114.0338 1 C8H4N+ 114.0338 -0.57
  115.0419 1 C8H5N+ 115.0417 2.17
  115.0538 1 C9H7+ 115.0542 -3.62
  116.0494 1 C8H6N+ 116.0495 -0.91
  117.0336 1 C8H5O+ 117.0335 1.19
  117.0576 1 C8H7N+ 117.0573 2.98
  118.0416 1 C8H6O+ 118.0413 2.07
  119.0367 1 C7H5NO+ 119.0366 0.8
  120.0443 1 C7H6NO+ 120.0444 -0.83
  127.0418 1 C9H5N+ 127.0417 0.86
  128.0495 1 C9H6N+ 128.0495 0.19
  129.0335 1 C9H5O+ 129.0335 -0.24
  129.0447 1 C8H5N2+ 129.0447 -0.19
  130.0287 1 C8H4NO+ 130.0287 -0.54
  130.04 1 C7H4N3+ 130.04 0.13
  132.0444 1 C8H6NO+ 132.0444 0.15
  133.028 1 C8H5O2+ 133.0284 -3.13
  133.0522 1 C8H7NO+ 133.0522 -0.42
  134.036 1 C8H6O2+ 134.0362 -2.1
  134.0599 1 C8H8NO+ 134.06 -0.67
  140.0495 1 C10H6N+ 140.0495 -0.11
  141.0446 1 C9H5N2+ 141.0447 -1.17
  142.0527 1 C9H6N2+ 142.0525 1.27
  143.0366 1 C9H5NO+ 143.0366 -0.04
  143.0606 1 C9H7N2+ 143.0604 1.3
  144.0444 1 C9H6NO+ 144.0444 -0.07
  145.028 1 C9H5O2+ 145.0284 -3.07
  145.0522 1 C9H7NO+ 145.0522 -0.24
  146.0237 1 C8H4NO2+ 146.0237 -0.03
  146.0594 1 C9H8NO+ 146.06 -4.32
  154.0289 1 C10H4NO+ 154.0287 0.84
  155.036 1 C10H5NO+ 155.0366 -3.71
  155.0603 1 C10H7N2+ 155.0604 -0.22
  156.0444 1 C10H6NO+ 156.0444 0.06
  157.0522 1 C10H7NO+ 157.0522 -0.03
  159.0312 1 C9H5NO2+ 159.0315 -1.51
  159.0548 1 C9H7N2O+ 159.0553 -2.89
  170.0474 1 C10H6N2O+ 170.0475 -0.32
  171.0554 1 C10H7N2O+ 171.0553 0.36
  172.0393 1 C10H6NO2+ 172.0393 0.09
  181.0397 1 C11H5N2O+ 181.0396 0.28
  182.0474 1 C11H6N2O+ 182.0475 -0.08
  183.0553 1 C11H7N2O+ 183.0553 -0.21
  184.0395 1 C11H6NO2+ 184.0393 1.33
  199.0499 1 C11H7N2O2+ 199.0502 -1.33
  200.0342 1 C11H6NO3+ 200.0342 0
  204.0809 1 C15H10N+ 204.0808 0.76
  205.0758 1 C14H9N2+ 205.076 -1.05
  211.0498 1 C12H7N2O2+ 211.0502 -1.91
  218.0844 1 C15H10N2+ 218.0838 2.52
  245.0709 1 C16H9N2O+ 245.0709 -0.12
  272.0821 1 C17H10N3O+ 272.0818 0.85
  273.0655 1 C17H9N2O2+ 273.0659 -1.44
  274.0729 1 C17H10N2O2+ 274.0737 -2.88
  300.0773 1 C18H10N3O2+ 300.0768 1.79
  328.0716 1 C19H10N3O3+ 328.0717 -0.27
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  65.0385 7186.1 9
  68.997 8685.6 12
  77.0385 28103.4 39
  78.0461 9278 12
  79.0542 4011.9 5
  89.0386 79880.4 111
  91.0416 12830.2 17
  91.0541 9144.2 12
  102.0339 11775.9 16
  102.0461 8175.9 11
  103.0417 16501.3 22
  103.0541 6318.3 8
  104.0495 70314.3 97
  105.0336 22083.7 30
  105.0449 5855.7 8
  105.0571 7672.5 10
  107.0487 6628 9
  114.0338 39354.5 54
  115.0419 12033.8 16
  115.0538 3784.5 5
  116.0494 89356.4 124
  117.0336 9075.1 12
  117.0576 11451.6 15
  118.0416 9983.4 13
  119.0367 16728 23
  120.0443 22773.9 31
  127.0418 38290 53
  128.0495 50444.7 70
  129.0335 14248.8 19
  129.0447 105473.2 146
  130.0287 32206.1 44
  130.04 116215 161
  132.0444 18625.3 25
  133.028 17411.8 24
  133.0522 47955.1 66
  134.036 12172.1 16
  134.0599 42274.6 58
  140.0495 5482 7
  141.0446 18730.6 26
  142.0527 10851.6 15
  143.0366 17285.6 24
  143.0606 16566.6 23
  144.0444 110790.5 153
  145.028 5876.1 8
  145.0522 25650.1 35
  146.0237 16222.5 22
  146.0594 6208.4 8
  154.0289 8864.7 12
  155.036 5962.8 8
  155.0603 30439.6 42
  156.0444 375218.5 521
  157.0522 8204.9 11
  159.0312 5318.6 7
  159.0548 4340.1 6
  170.0474 21710.5 30
  171.0554 69641.4 96
  172.0393 718707.8 999
  181.0397 20649.3 28
  182.0474 30305.7 42
  183.0553 43602 60
  184.0395 4121.6 5
  199.0499 44120.2 61
  200.0342 89830.3 124
  204.0809 4743.6 6
  205.0758 10273.8 14
  211.0498 10950.3 15
  218.0844 8004.8 11
  245.0709 30063.7 41
  272.0821 38886.2 54
  273.0655 13099 18
  274.0729 6506.9 9
  300.0773 36278.5 50
  328.0716 30855.9 42
