ACCESSION: MSBNK-Athens_Univ-AU285804
RECORD_TITLE: Imazalil; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2858
CH$NAME: Imazalil
CH$NAME: Enilconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14Cl2N2O
CH$EXACT_MASS: 296.0483184
CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
CH$LINK: CAS
35554-44-0
CH$LINK: CHEBI
83829
CH$LINK: KEGG
C18739
CH$LINK: PUBCHEM
CID:37175
CH$LINK: INCHIKEY
PZBPKYOVPCNPJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34116
CH$LINK: COMPTOX
DTXSID8024151
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.688 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 169.0754
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0bt9-0900000000-1f6d8966e92851884047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 2 115.0542 -5.51
122.9984 C7H4Cl+ 1 122.9996 -9.83
124.0058 C8N2+ 2 124.0056 1.92
124.9958 C7H4[37]Cl+ 1 124.9972 -11.14
125.0149 C7H6Cl+ 2 125.0153 -2.89
128.0612 C10H8+ 1 128.0621 -6.8
129.0685 C10H9+ 1 129.0699 -10.48
130.0742 C9[13]CH9+ 1 130.0738 2.89
132.96 C5H3Cl2+ 1 132.9606 -4.66
136.0063 C9N2+ 2 136.0056 5.2
137.0133 C8H6Cl+ 2 137.0153 -14.57
138.0217 C8H7Cl+ 2 138.0231 -10.12
139.011 C8H6[37]Cl+ 1 139.0129 -13.59
139.0531 C2H15Cl2NO+ 2 139.0525 4.26
140.018 C8H7[37]Cl+ 1 140.0207 -18.89
140.0602 C11H8+ 1 140.0621 -13.23
141.0687 C11H9+ 1 141.0699 -8.54
142.0722 C10[13]CH9+ 1 142.0738 -10.78
149.0141 C9H6Cl+ 2 149.0153 -7.85
150.0214 C9H7Cl+ 2 150.0231 -11.1
151.0115 C9H6[37]Cl+ 1 151.0129 -8.76
152.0179 C9H7[37]Cl+ 1 152.0207 -18.41
158.9752 C8ClN2+ 2 158.9745 4.63
159.9783 C7[13]CClN2+ 1 159.9784 -0.36
160.972 C8[37]ClN2+ 1 160.9721 -0.21
161.9761 C5H4Cl2N2+ 2 161.9746 9.42
163.0297 C11H3N2+ 2 163.0291 3.78
164.037 C10H9Cl+ 2 164.0387 -10.43
166.0344 C10H9[37]Cl+ 1 166.0363 -11.71
171.9843 C8H6Cl2+ 2 171.9841 0.83
172.9907 C8H7Cl2+ 2 172.9919 -7.37
173.9936 C7[13]CH7Cl2+ 1 173.9958 -13.05
174.9877 C8H7Cl[37]Cl+ 1 174.9895 -10.57
175.0291 C11H8Cl+ 2 175.0309 -10.57
175.992 C6H6Cl2N2+ 2 175.9903 9.91
176.0374 C11H9Cl+ 2 176.0387 -7.79
177.0273 C11H8[37]Cl+ 1 177.0285 -6.73
177.0409 C10[13]CH9Cl+ 1 177.0426 -9.61
178.035 C11H9[37]Cl+ 1 178.0363 -7.19
182.9759 C9H5Cl2+ 2 182.9763 -2.03
184.9709 C9H5Cl[37]Cl+ 1 184.9739 -16.32
186.9706 C8H5Cl2O+ 2 186.9712 -3.43
188.9666 C8H5Cl[37]ClO+ 1 188.9688 -11.82
195.982 C10H6Cl2+ 2 195.9841 -10.74
197.9801 C10H6Cl[37]Cl+ 1 197.9817 -8.15
200.9868 C9H7Cl2O+ 2 200.9868 -0.14
202.9826 C9H7Cl[37]ClO+ 1 202.9844 -9
203.0363 C14H5NO+ 3 203.0366 -1.51
255.009 C11H9Cl2N2O+ 1 255.0086 1.32
256.0137 C10[13]CH9Cl2N2O+ 1 256.0125 4.6
257.005 C11H9Cl[37]ClN2O+ 1 257.0062 -4.75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
115.0536 1768 11
122.9984 6348 42
124.0058 1724 11
124.9958 1540 10
125.0149 952 6
128.0612 1772 11
129.0685 4784 31
130.0742 800 5
132.96 1640 10
136.0063 756 5
137.0133 3468 23
138.0217 3476 23
139.011 1236 8
139.0531 1500 9
140.018 996 6
140.0602 928 6
141.0687 17944 119
142.0722 2256 15
149.0141 2560 17
150.0214 4504 30
151.0115 796 5
152.0179 948 6
158.9752 149928 999
159.9783 12416 82
160.972 80264 534
161.9761 3288 21
163.0297 968 6
164.037 2756 18
166.0344 1288 8
171.9843 1088 7
172.9907 22692 151
173.9936 2012 13
174.9877 14324 95
175.0291 2700 17
175.992 1056 7
176.0374 16124 107
177.0273 1320 8
177.0409 2816 18
178.035 3856 25
182.9759 1408 9
184.9709 1008 6
186.9706 2028 13
188.9666 1092 7
195.982 1048 6
197.9801 884 5
200.9868 1884 12
202.9826 1476 9
203.0363 2104 14
255.009 5944 39
256.0137 784 5
257.005 3320 22
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