ACCESSION: MSBNK-UFZ-WANA3202155BE0PH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0059-0948000000-4d2fea28a23fa18c0827
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.64
107.0495 C7H7O+ 1 107.0491 3.78
133.0528 C8H7NO+ 1 133.0522 4.47
134.0606 C8H8NO+ 1 134.06 4.44
143.0611 C9H7N2+ 1 143.0604 4.92
145.0291 C9H5O2+ 1 145.0284 4.72
145.0528 C9H7NO+ 1 145.0522 3.84
156.0451 C10H6NO+ 1 156.0444 4.57
172.0401 C10H6NO2+ 1 172.0393 4.43
182.072 C13H10O+ 2 182.0726 -3.36
183.0562 C11H7N2O+ 1 183.0553 4.78
187.0511 C10H7N2O2+ 1 187.0502 4.94
199.0511 C11H7N2O2+ 1 199.0502 4.69
201.043 C11H7NO3+ 1 201.042 4.92
201.0667 C11H9N2O2+ 1 201.0659 3.98
210.0433 C12H6N2O2+ 1 210.0424 4.35
210.0667 C12H8N3O+ 2 210.0662 2.65
211.0507 C12H7N2O2+ 1 211.0502 2.53
216.0664 C12H10NO3+ 1 216.0655 3.9
272.083 C19H12O2+ 2 272.0832 -0.57
273.0672 C17H9N2O2+ 1 273.0659 4.99
273.0909 C19H13O2+ 2 273.091 -0.5
275.0826 C17H11N2O2+ 1 275.0815 3.97
287.0827 C18H11N2O2+ 1 287.0815 4.07
300.0777 C20H12O3+ 2 300.0781 -1.29
301.0858 C20H13O3+ 2 301.0859 -0.42
314.0919 C19H12N3O2+ 1 314.0924 -1.48
328.0726 C21H12O4+ 2 328.073 -1.26
329.0807 C21H13O4+ 2 329.0808 -0.55
344.1046 C20H14N3O3+ 1 344.103 4.62
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0542 1013.2 12
107.0495 1711.4 20
133.0528 6552.4 79
134.0606 19344.5 234
143.0611 9433.1 114
145.0291 2760.5 33
145.0528 6322.2 76
156.0451 16882.2 204
172.0401 25422.9 308
182.072 3192.9 38
183.0562 56535.9 685
187.0511 3406.9 41
199.0511 10805.5 131
201.043 18141.5 220
201.0667 3687.9 44
210.0433 17268.9 209
210.0667 2032.9 24
211.0507 4414.1 53
216.0664 8938.1 108
272.083 12348.1 149
273.0672 7361.1 89
273.0909 8860.6 107
275.0826 1587.8 19
287.0827 2722.3 33
300.0777 9921.9 120
301.0858 23859.7 289
314.0919 1135.9 13
328.0726 26080.5 316
329.0807 82356.9 999
344.1046 7652.2 92
//
