ACCESSION: MSBNK-LCSB-LU092402
RECORD_TITLE: Imazalil; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 924
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7936
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: 296.0483
CH$SMILES: ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C
CH$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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.289 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36705560.03125
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 2.99.2

PK$SPLASH: splash10-052b-3590000000-594d5fcdafbb1950da8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.38
  53.9975 C2NO+ 1 53.9974 1.15
  67.9893 ClH3NO+ 1 67.9898 -6.66
  69.0447 C3H5N2+ 1 69.0447 -0.35
  81.0447 C4H5N2+ 1 81.0447 0.03
  82.0527 C4H6N2+ 1 82.0525 2.28
  82.0651 C5H8N+ 1 82.0651 0.2
  109.076 C6H9N2+ 1 109.076 0.21
  141.07 C11H9+ 1 141.0699 0.74
  149.0155 C9H6Cl+ 2 149.0153 1.71
  150.0234 C9H7Cl+ 2 150.0231 2.02
  158.9763 C7H5Cl2+ 2 158.9763 0.19
  163.0311 C10H8Cl+ 2 163.0309 1.16
  164.0387 C10H9Cl+ 2 164.0387 -0.31
  165.0466 C10H10Cl+ 2 165.0466 0.17
  171.9844 C8H6Cl2+ 2 171.9841 1.93
  172.992 C8H7Cl2+ 2 172.9919 0.17
  175.031 C11H8Cl+ 2 175.0309 0.26
  176.0387 C11H9Cl+ 2 176.0387 0.11
  182.9764 C9H5Cl2+ 2 182.9763 0.38
  184.992 C9H7Cl2+ 2 184.9919 0.43
  186.971 C8H5Cl2O+ 2 186.9712 -0.87
  199.0077 C10H9Cl2+ 3 199.0076 0.53
  200.9869 C9H7Cl2O+ 2 200.9868 0.32
  203.0372 C11H8ClN2+ 3 203.0371 0.56
  211.0076 C11H9Cl2+ 2 211.0076 0.25
  229.0182 C11H11Cl2O+ 2 229.0181 0.16
  255.0086 C11H9Cl2N2O+ 1 255.0086 -0.05
  297.0556 C14H15Cl2N2O+ 1 297.0556 0.05
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0022 238512.4 21
  53.9975 31168.3 2
  67.9893 20884.6 1
  69.0447 5094025.5 469
  81.0447 371330 34
  82.0527 16062.7 1
  82.0651 74905.5 6
  109.076 1791549.8 165
  141.07 13452.4 1
  149.0155 26189.2 2
  150.0234 32049.4 2
  158.9763 4850679.5 446
  163.0311 30216.4 2
  164.0387 60894.1 5
  165.0466 14058.5 1
  171.9844 13445.1 1
  172.992 541564.1 49
  175.031 72845.5 6
  176.0387 1655546.9 152
  182.9764 48506.7 4
  184.992 490860.9 45
  186.971 78775.6 7
  199.0077 367372 33
  200.9869 3090770.5 284
  203.0372 59775.9 5
  211.0076 427510.5 39
  229.0182 161111.7 14
  255.0086 2313802.2 213
  297.0556 10842030 999
//