ACCESSION: MSBNK-LCSB-LU120802
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1208
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8822
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8821
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Azoxystrobin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H17N3O5
CH$EXACT_MASS: 403.1168
CH$SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1
CH$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$LINK: KEGG
C18558
CH$LINK: PUBCHEM
CID:3034285
CH$LINK: INCHIKEY
WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: CHEMSPIDER
2298772
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.922 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20997589
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00dl-0009000000-9a2b5d66db60447d6de9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.049 C7H7O+ 2 107.0491 -1.36
129.0449 C8H5N2+ 1 129.0447 1.08
134.06 C8H8NO+ 1 134.06 -0.51
143.0604 C9H7N2+ 1 143.0604 -0.14
145.0284 C9H5O2+ 2 145.0284 0.3
156.0443 C10H6NO+ 1 156.0444 -0.83
162.055 C9H8NO2+ 1 162.055 0.41
171.0553 C10H7N2O+ 1 171.0553 0.05
172.0392 C10H6NO2+ 1 172.0393 -0.44
174.0549 C10H8NO2+ 2 174.055 -0.58
177.0546 C10H9O3+ 2 177.0546 -0.32
182.0715 C11H8N3+ 2 182.0713 1.42
183.0555 C11H7N2O+ 1 183.0553 1.04
185.0233 C11H5O3+ 3 185.0233 -0.19
186.0662 C10H8N3O+ 3 186.0662 -0.05
190.0498 C10H8NO3+ 2 190.0499 -0.15
197.0711 C12H9N2O+ 2 197.0709 0.62
199.05 C11H7N2O2+ 2 199.0502 -1.05
201.0659 C11H9N2O2+ 2 201.0659 -0.01
202.0498 C11H8NO3+ 2 202.0499 -0.41
210.0424 C12H6N2O2+ 2 210.0424 0
210.0662 C12H8N3O+ 3 210.0662 0.05
211.0502 C12H7N2O2+ 2 211.0502 -0.12
216.0655 C12H10NO3+ 2 216.0655 0.05
259.0869 C17H11N2O+ 2 259.0866 1.15
274.086 C18H12NO2+ 3 274.0863 -1.01
275.0817 C17H11N2O2+ 3 275.0815 0.85
286.0739 C18H10N2O2+ 2 286.0737 0.6
287.0814 C18H11N2O2+ 2 287.0815 -0.4
288.0652 C18H10NO3+ 3 288.0655 -0.94
288.0912 C18H12N2O2+ 1 288.0893 6.35
288.1133 C18H14N3O+ 3 288.1131 0.5
289.0969 C18H13N2O2+ 2 289.0972 -0.79
299.0805 C19H11N2O2+ 2 299.0815 -3.3
301.0834 C18H11N3O2+ 3 301.0846 -3.75
303.0765 C18H11N2O3+ 2 303.0764 0.15
313.0617 C19H9N2O3+ 2 313.0608 2.98
315.0765 C19H11N2O3+ 2 315.0764 0.37
315.1001 C19H13N3O2+ 3 315.1002 -0.52
316.1081 C19H14N3O2+ 3 316.1081 0.13
317.0921 C19H13N2O3+ 2 317.0921 0.2
326.0918 C20H12N3O2+ 3 326.0924 -1.92
328.0721 C19H10N3O3+ 2 328.0717 1.21
329.0795 C19H11N3O3+ 2 329.0795 -0.04
343.0941 C20H13N3O3+ 2 343.0951 -3.01
344.103 C20H14N3O3+ 2 344.103 -0.02
345.0875 C20H13N2O4+ 1 345.087 1.47
372.0979 C21H14N3O4+ 1 372.0979 0.08
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
107.049 9518 1
129.0449 18579.5 2
134.06 123825.1 16
143.0604 64525.6 8
145.0284 51402.6 7
156.0443 10958.6 1
162.055 35498.4 4
171.0553 35303.5 4
172.0392 217702.5 29
174.0549 8469.3 1
177.0546 31533.4 4
182.0715 9378 1
183.0555 10575.6 1
185.0233 10652 1
186.0662 16593.3 2
190.0498 8065.4 1
197.0711 18204.5 2
199.05 8806.6 1
201.0659 143456.1 19
202.0498 15741.6 2
210.0424 10646.5 1
210.0662 95536.7 13
211.0502 8060 1
216.0655 124871.4 17
259.0869 8526 1
274.086 17328 2
275.0817 8086.5 1
286.0739 7989.3 1
287.0814 135073.2 18
288.0652 15616.9 2
288.0912 7838 1
288.1133 29398 4
289.0969 55717.8 7
299.0805 11333.5 1
301.0834 31098.9 4
303.0765 187697 25
313.0617 27695.1 3
315.0765 39634.7 5
315.1001 71252.9 9
316.1081 704240.3 96
317.0921 104696.6 14
326.0918 16070.3 2
328.0721 17113.7 2
329.0795 809205.8 110
343.0941 8472.1 1
344.103 4538906.5 621
345.0875 25527.4 3
372.0979 7293286 999
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