ACCESSION: MSBNK-HBM4EU-HB002836
RECORD_TITLE: Azoxystrobin-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Azoxystrobin_OH_30eV.txt

CH$NAME: Azoxystrobin-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₂₂H₁₇N₃O₆
CH$EXACT_MASS: 419.1103
CH$SMILES: C(*)OC=C(C1=C(*)C(*)=C(*)C(*)=C1OC2=NC(*)=NC(=C(*)2)OC3=C(*)C(*)=C(*)C(*)=C3C#N)C(=O)OC(*) *= [OH (n=1) & H(n=11)]
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 420.1181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-03dr-0119000000-e081ab995257c142d801
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  82.0286 9387.5 3
  83.0126 5648.4 2
  85.0283 9546.7 3
  108.0161 2937.2 1
  123.0438 5718.9 2
  131.0492 4382.8 1
  132.0444 5032.4 2
  144.0446 4883.5 2
  145.0284 48260.9 16
  145.0395 29853 10
  146.0598 5491.8 2
  147.0438 5023.3 2
  150.0491 6826.6 2
  150.0549 109720.5 37
  156.0443 10185.4 3
  157.0397 4781.9 2
  159.0553 171307.3 58
  160.0391 2940.3 1
  162.0552 4849.8 2
  163.0386 6584.5 2
  170.0598 4084.8 1
  171.0553 34843.9 12
  172.0392 134453.8 45
  174.0549 23552.7 8
  175.0503 7036.7 2
  176.0345 4816.7 2
  176.0706 18646.7 6
  176.0817 14435.8 5
  177.0546 53063.1 18
  178.0498 21859.8 7
  183.0559 3542.4 1
  184.0748 3697.1 1
  185.0231 8062.5 3
  185.0349 7092.8 2
  185.0699 4524.6 2
  186.0183 5329.7 2
  186.0545 6429.2 2
  187.0501 13457.6 5
  188.0709 5778.1 2
  190.0495 5260.7 2
  197.071 14343 5
  198.0428 5040.1 2
  198.0555 3824.1 1
  198.066 8039.7 3
  198.079 3842.9 1
  199.0503 25988.1 9
  200.0339 8422.9 3
  200.058 9684.7 3
  200.0709 7913.1 3
  201.0421 19347.3 7
  201.0655 4308.8 1
  202.0497 14677.2 5
  202.0605 18068.5 6
  203.0456 4832.7 2
  210.0142 3315.9 1
  210.0424 14927 5
  211.0498 9065.6 3
  212.0342 9240.7 3
  212.0456 16855.5 6
  215.0455 5714.1 2
  216.0655 207096.4 70
  217.0608 156333.2 53
  218.0449 12133.6 4
  225.0655 9330.8 3
  226.061 149933.3 50
  226.07 2895.5 1
  227.0688 11270.3 4
  230.0322 11137.4 4
  239.0449 6248.2 2
  242.0322 8378.1 3
  260.0825 5537.9 2
  262.0498 15263.9 5
  273.0665 3534.5 1
  275.0817 8929.4 3
  276.0646 4250.3 1
  277.0726 4671.1 2
  277.0966 5516.4 2
  278.0811 12063.7 4
  282.0872 3998 1
  288.0769 10688.8 4
  289.0612 6607.6 2
  289.0845 6123.6 2
  290.0804 7958.3 3
  291.0762 5394.8 2
  302.0687 5664.6 2
  303.0761 70565.6 24
  304.0605 10811.1 4
  304.0842 6537.7 2
  304.108 41270.5 14
  305.0919 35174.5 12
  306.1342 3755.1 1
  313.0604 7786.7 3
  314.0688 4279.6 1
  314.0924 5087.2 2
  315.0764 9042.3 3
  316.0693 5835 2
  317.0773 61233.7 21
  317.0927 18336.4 6
  318.0612 4256.5 1
  319.0712 109127 37
  320.1025 4266.9 1
  328.071 32560.3 11
  329.0557 37862.5 13
  329.0754 5872.8 2
  330.0869 8244.9 3
  331.0715 19774.3 7
  331.0949 49235.2 17
  332.0803 15816.7 5
  332.1026 197485.6 66
  333.0866 49659.8 17
  342.0869 16412.7 6
  344.0656 25966.3 9
  344.1031 14786.3 5
  345.0742 1322165.5 445
  347.0656 4480.1 2
  356.0662 30379.2 10
  359.0659 9157.4 3
  359.0904 6524.7 2
  360.0976 2967584 999
  361.0818 7939.1 3
  388.0925 1851472.7 623
//