ACCESSION: MSBNK-UFZ-WANA3202237762PH
RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-05fr-0910000000-3ff8dbdc171a697a9382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0383 C7H5+ 1 89.0386 -2.71
103.0418 C7H5N+ 1 103.0417 1.28
104.0494 C7H6N+ 1 104.0495 -1.08
114.0337 C8H4N+ 1 114.0338 -1.19
116.0495 C8H6N+ 1 116.0495 0.55
117.0336 C8H5O+ 1 117.0335 0.85
120.0442 C7H6NO+ 1 120.0444 -1.25
127.0417 C9H5N+ 1 127.0417 0.41
128.0493 C9H6N+ 1 128.0495 -1.49
129.0449 C8H5N2+ 1 129.0447 1.02
130.0291 C8H4NO+ 1 130.0287 2.82
130.0399 C7H4N3+ 1 130.04 -0.84
132.0446 C8H6NO+ 1 132.0444 1.4
133.0522 C8H7NO+ 1 133.0522 -0.21
134.06 C8H8NO+ 1 134.06 -0.09
141.0448 C9H5N2+ 1 141.0447 0.59
143.0606 C9H7N2+ 1 143.0604 1.53
144.0443 C9H6NO+ 1 144.0444 -0.78
145.0523 C9H7NO+ 1 145.0522 0.28
146.0232 C8H4NO2+ 1 146.0237 -2.91
155.0607 C10H7N2+ 1 155.0604 1.83
156.0443 C10H6NO+ 1 156.0444 -0.3
169.0135 C7H5O5+ 1 169.0131 2.19
169.0395 C10H5N2O+ 1 169.0396 -0.97
170.0475 C10H6N2O+ 1 170.0475 0.38
171.055 C10H7N2O+ 1 171.0553 -1.93
172.0393 C10H6NO2+ 1 172.0393 0.24
182.0481 C11H6N2O+ 1 182.0475 3.31
183.0554 C11H7N2O+ 1 183.0553 0.55
199.05 C11H7N2O2+ 1 199.0502 -0.83
200.0342 C11H6NO3+ 1 200.0342 -0.11
201.0426 C11H7NO3+ 1 201.042 2.63
210.0424 C12H6N2O2+ 1 210.0424 0.3
245.0713 C16H9N2O+ 1 245.0709 1.4
272.0813 C17H10N3O+ 1 272.0818 -1.85
273.0661 C17H9N2O2+ 1 273.0659 0.81
273.0885 C17H11N3O+ 1 273.0897 -4.12
300.0768 C18H10N3O2+ 2 300.0768 0.3
328.0713 C19H10N3O3+ 1 328.0717 -1.1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
89.0383 7185.7 39
103.0418 4745.1 26
104.0494 8713.7 48
114.0337 9946.3 55
116.0495 9613.3 53
117.0336 4353.6 24
120.0442 12740.3 70
127.0417 8368 46
128.0493 5342.4 29
129.0449 30480.1 168
130.0291 6110.3 33
130.0399 29321.7 162
132.0446 6403.3 35
133.0522 21857.4 121
134.06 19313.9 107
141.0448 8799.1 48
143.0606 10569.5 58
144.0443 15699.6 87
145.0523 12583.7 69
146.0232 8704.4 48
155.0607 8330.2 46
156.0443 110480.7 612
169.0135 4176.5 23
169.0395 7950.6 44
170.0475 9701.7 53
171.055 14538.9 80
172.0393 180187.6 999
182.0481 8343.5 46
183.0554 43075.9 238
199.05 27627.7 153
200.0342 53438.6 296
201.0426 6709.3 37
210.0424 10100 55
245.0713 5498.2 30
272.0813 19802.5 109
273.0661 7030.8 38
273.0885 4524.7 25
300.0768 19219.7 106
328.0713 24449.2 135
//
