ACCESSION: MSBNK-UFZ-WANA320213D9F1PH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Azoxystrobin acid
CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H15N3O5
CH$EXACT_MASS: 389.10117058
CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
CH$LINK: CHEBI
83496
CH$LINK: PUBCHEM
CID:66685656
CH$LINK: INCHIKEY
IKCXDZCEWZARFL-FOWTUZBSSA-N
CH$LINK: CHEMSPIDER
28184900
CH$LINK: COMPTOX
DTXSID10891507
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.598 min
MS$FOCUSED_ION: BASE_PEAK 272.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9148769
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-004i-0329000000-5734e7f3c157ac7388f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.64
107.0497 C7H7O+ 1 107.0491 4.93
133.0528 C8H7NO+ 1 133.0522 4.47
134.0607 C8H8NO+ 1 134.06 4.66
143.061 C9H7N2+ 1 143.0604 4.6
145.029 C9H5O2+ 1 145.0284 4.4
145.0528 C9H7NO+ 1 145.0522 3.94
156.045 C10H6NO+ 1 156.0444 3.69
171.0558 C10H7N2O+ 1 171.0553 3.25
172.04 C10H6NO2+ 1 172.0393 3.9
182.0721 C13H10O+ 2 182.0726 -2.69
183.0561 C11H7N2O+ 1 183.0553 4.62
187.0511 C10H7N2O2+ 1 187.0502 4.86
199.051 C11H7N2O2+ 1 199.0502 4.15
201.0429 C11H7NO3+ 1 201.042 4.46
201.0668 C11H9N2O2+ 1 201.0659 4.81
210.0433 C12H6N2O2+ 1 210.0424 4.49
211.0509 C12H7N2O2+ 1 211.0502 3.11
216.0664 C12H10NO3+ 1 216.0655 4.04
272.0832 C19H12O2+ 1 272.0832 0.22
273.0671 C17H9N2O2+ 1 273.0659 4.43
273.0909 C19H13O2+ 2 273.091 -0.28
275.0802 C17H11N2O2+ 1 275.0815 -4.68
287.0828 C18H11N2O2+ 1 287.0815 4.6
300.0781 C20H12O3+ 2 300.0781 0.13
301.0859 C20H13O3+ 2 301.0859 -0.22
314.093 C19H12N3O2+ 2 314.0924 1.82
328.0728 C21H12O4+ 2 328.073 -0.7
329.0807 C21H13O4+ 2 329.0808 -0.46
344.1041 C20H14N3O3+ 1 344.103 3.29
372.0991 C21H14N3O4+ 1 372.0979 3.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
91.0541 1039.2 4
107.0497 1598.4 7
133.0528 1350.1 6
134.0607 23945.4 114
143.061 12957.9 62
145.029 7410.6 35
145.0528 1369.5 6
156.045 5178 24
171.0558 7216 34
172.04 12087 57
182.0721 4388.7 21
183.0561 29902.7 143
187.0511 5845.1 27
199.051 3537.7 16
201.0429 14976.2 71
201.0668 10428.9 49
210.0433 14639.1 70
211.0509 2735.6 13
216.0664 26600.4 127
272.0832 6686.9 32
273.0671 4501.4 21
273.0909 7632.1 36
275.0802 1611.3 7
287.0828 5497.7 26
300.0781 5363.4 25
301.0859 28035.4 134
314.093 1874.6 8
328.0728 13766 65
329.0807 208636.3 999
344.1041 81385.6 389
372.0991 7310.3 35
//
