ACCESSION: MSBNK-UFZ-WANA320225AF82PH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-eb38faf78794cad45b75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0386 C7H5+ 1 89.0386 -0.05
103.0415 C7H5N+ 1 103.0417 -1.31
104.0494 C7H6N+ 1 104.0495 -1.15
114.0339 C8H4N+ 1 114.0338 0.28
116.0494 C8H6N+ 1 116.0495 -0.63
117.0334 C8H5O+ 1 117.0335 -0.38
120.0442 C7H6NO+ 1 120.0444 -1.44
127.0419 C9H5N+ 1 127.0417 1.73
128.0496 C9H6N+ 1 128.0495 1.01
129.0447 C8H5N2+ 1 129.0447 -0.04
130.0289 C8H4NO+ 1 130.0287 0.94
130.04 C7H4N3+ 1 130.04 0.33
132.0448 C8H6NO+ 1 132.0444 3.13
133.0525 C8H7NO+ 1 133.0522 1.85
134.0602 C8H8NO+ 1 134.06 1.16
141.0446 C9H5N2+ 1 141.0447 -0.6
143.0604 C9H7N2+ 1 143.0604 0.46
144.0444 C9H6NO+ 1 144.0444 0.17
145.0523 C9H7NO+ 1 145.0522 0.91
146.0235 C8H4NO2+ 1 146.0237 -1.34
155.0604 C10H7N2+ 1 155.0604 -0.14
156.0445 C10H6NO+ 1 156.0444 0.67
170.0475 C10H6N2O+ 1 170.0475 0.2
171.0555 C10H7N2O+ 1 171.0553 1.01
172.0394 C10H6NO2+ 1 172.0393 0.69
182.0471 C11H6N2O+ 1 182.0475 -1.97
183.0553 C11H7N2O+ 1 183.0553 -0.12
199.0502 C11H7N2O2+ 1 199.0502 0.09
200.0345 C11H6NO3+ 1 200.0342 1.34
245.0706 C16H9N2O+ 1 245.0709 -1.59
272.0815 C17H10N3O+ 1 272.0818 -1.17
300.0767 C18H10N3O2+ 2 300.0768 -0.31
328.0708 C19H10N3O3+ 1 328.0717 -2.68
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
89.0386 15123.8 75
103.0415 5583.7 27
104.0494 12869.7 63
114.0339 10513.6 52
116.0494 20047.9 99
117.0334 8415.5 41
120.0442 10854.3 53
127.0419 5675.3 28
128.0496 11132.1 55
129.0447 27755.4 137
130.0289 4697.4 23
130.04 30952.2 153
132.0448 5041.6 25
133.0525 12438 61
134.0602 14124.3 70
141.0446 9043.5 44
143.0604 5598.3 27
144.0444 25242 125
145.0523 11029.2 54
146.0235 5727.6 28
155.0604 8722.5 43
156.0445 100373.2 498
170.0475 9770.7 48
171.0555 21802.5 108
172.0394 201064 999
182.0471 7606.7 37
183.0553 15683 77
199.0502 9252.4 45
200.0345 28734.8 142
245.0706 6663.7 33
272.0815 8893.3 44
300.0767 9147.7 45
328.0708 8000.8 39
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