ACCESSION: MSBNK-UFZ-WANA3202213166PH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.518 min
MS$FOCUSED_ION: BASE_PEAK 390.1093
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16338711
MS$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$SPLASH: splash10-0kji-0921000000-57100abd785d99fd3c89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0447 C7H6NO+ 1 120.0444 2.31
129.0446 C8H5N2+ 1 129.0447 -0.99
130.04 C7H4N3+ 1 130.04 0.1
133.052 C8H7NO+ 1 133.0522 -1.47
134.06 C8H8NO+ 1 134.06 0.02
141.0449 C9H5N2+ 1 141.0447 1.35
143.0605 C9H7N2+ 1 143.0604 0.78
145.0524 C9H7NO+ 1 145.0522 1.54
156.0443 C10H6NO+ 1 156.0444 -0.6
169.0397 C10H5N2O+ 1 169.0396 0.29
170.0478 C10H6N2O+ 1 170.0475 1.82
171.0558 C10H7N2O+ 1 171.0553 2.71
172.0393 C10H6NO2+ 1 172.0393 0.24
183.0553 C11H7N2O+ 1 183.0553 0.13
199.0502 C11H7N2O2+ 1 199.0502 -0.07
200.0342 C11H6NO3+ 1 200.0342 -0.03
201.0418 C11H7NO3+ 1 201.042 -1.01
210.042 C12H6N2O2+ 1 210.0424 -2.02
272.0812 C17H10N3O+ 1 272.0818 -2.18
273.0663 C17H9N2O2+ 1 273.0659 1.6
273.0892 C17H11N3O+ 1 273.0897 -1.67
300.0763 C18H10N3O2+ 1 300.0768 -1.64
328.0716 C19H10N3O3+ 2 328.0717 -0.36
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
120.0447 3401.9 72
129.0446 13364.5 286
130.04 9492.5 203
133.052 12839.4 274
134.06 14205 303
141.0449 5508.3 117
143.0605 7852.9 168
145.0524 8189.8 175
156.0443 35098.3 751
169.0397 3671.3 78
170.0478 4742.9 101
171.0558 5838.6 124
172.0393 46681.1 999
183.0553 38568.3 825
199.0502 15720.6 336
200.0342 25488.2 545
201.0418 7972.3 170
210.042 10138.3 216
272.0812 9671.6 206
273.0663 7539.7 161
273.0892 3592 76
300.0763 11330.6 242
328.0716 20537.5 439
//
