MassBank Record: SM878201



 Imazalil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM878201
RECORD_TITLE: Imazalil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8782

CH$NAME: Imazalil CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H14Cl2N2O CH$EXACT_MASS: 296.04832 CH$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$LINK: CHEMSPIDER 34116
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.500 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0555 MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-1390000000-52ebd080d291525b80dd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 ClH4N+ 2 53.0027 -4.47 67.0417 C4H5N+ 1 67.0417 0.31 69.0448 C3H5N2+ 1 69.0447 1.58 81.0448 C4H5N2+ 1 81.0447 0.53 82.0526 C4H6N2+ 1 82.0525 0.18 82.0652 C5H8N+ 1 82.0651 0.52 109.0761 C6H9N2+ 1 109.076 0.53 129.07 C10H9+ 1 129.0699 0.64 137.0153 C8H6Cl+ 1 137.0153 0.16 138.0227 C8H7Cl+ 1 138.0231 -2.76 141.0699 C11H9+ 1 141.0699 -0.05 149.0154 C9H6Cl+ 1 149.0153 1.18 150.0232 C9H7Cl+ 1 150.0231 0.49 158.9764 C7H5Cl2+ 1 158.9763 0.53 163.031 C10H8Cl+ 1 163.0309 0.84 164.0385 C10H9Cl+ 1 164.0387 -1.28 172.992 C8H7Cl2+ 1 172.9919 0.59 175.0308 C11H8Cl+ 1 175.0309 -0.63 176.0388 C11H9Cl+ 1 176.0387 0.43 182.9763 C9H5Cl2+ 1 182.9763 0.16 184.9921 C9H7Cl2+ 1 184.9919 0.86 186.9713 C8H5Cl2O+ 1 186.9712 0.69 199.0076 C10H9Cl2+ 1 199.0076 0.14 200.9869 C9H7Cl2O+ 1 200.9868 0.46 203.0371 C11H8ClN2+ 2 203.0371 0.15 211.0075 C11H9Cl2+ 1 211.0076 -0.33 229.0183 C11H11Cl2O+ 1 229.0181 0.55 255.0087 C11H9Cl2N2O+ 1 255.0086 0.3 297.0558 C14H15Cl2N2O+ 1 297.0556 0.84 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 53.0024 1298478.5 5 67.0417 454146 1 69.0448 39499284 159 81.0448 9072493 36 82.0526 883909.7 3 82.0652 1911444.6 7 109.0761 13798162 55 129.07 517140.6 2 137.0153 502741.3 2 138.0227 264106 1 141.0699 1768458 7 149.0154 574906.2 2 150.0232 1019918.6 4 158.9764 61003316 245 163.031 393218.9 1 164.0385 1647879.6 6 172.992 13328183 53 175.0308 897474.2 3 176.0388 15583439 62 182.9763 710233.3 2 184.9921 2960823.5 11 186.9713 1293102 5 199.0076 1932692 7 200.9869 19663006 79 203.0371 705967.9 2 211.0075 2008843.4 8 229.0183 755344 3 255.0087 17504950 70 297.0558 247782784 999 //