ACCESSION: MSBNK-LCSB-LU092405
RECORD_TITLE: Imazalil; LC-ESI-QFT; MS2; CE: 75; 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 7958
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7957
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 34494247.5
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: splash10-0aor-6900000000-0b6c5fcd16fd74b842bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.36
53.0022 C3HO+ 2 53.0022 1.03
53.9975 C2NO+ 1 53.9974 1.29
54.0101 C3H2O+ 2 54.01 1.38
54.0339 C3H4N+ 1 54.0338 0.99
55.0179 C3H3O+ 2 55.0178 0.96
55.0543 C4H7+ 1 55.0542 1.29
56.0497 C3H6N+ 1 56.0495 4.21
63.0229 C5H3+ 1 63.0229 0.13
65.0386 C5H5+ 1 65.0386 0.3
67.0417 C4H5N+ 1 67.0417 0.01
67.9893 ClH3NO+ 1 67.9898 -6.66
68.0495 C4H6N+ 1 68.0495 -0.25
69.0447 C3H5N2+ 1 69.0447 0.09
80.0495 C5H6N+ 1 80.0495 0.51
81.0448 C4H5N2+ 1 81.0447 0.68
82.0526 C4H6N2+ 1 82.0525 0.51
82.0652 C5H8N+ 1 82.0651 0.57
89.0386 C7H5+ 1 89.0386 -0.13
91.0543 C7H7+ 1 91.0542 1.08
98.9997 C5H4Cl+ 1 98.9996 1.42
99.0554 C4H7N2O+ 1 99.0553 0.9
102.0464 C8H6+ 1 102.0464 0.46
103.0543 C8H7+ 1 103.0542 0.65
108.0682 C6H8N2+ 1 108.0682 0.24
109.0761 C6H9N2+ 1 109.076 0.7
113.0711 C5H9N2O+ 1 113.0709 1.18
115.0543 C9H7+ 1 115.0542 0.31
119.0493 C8H7O+ 2 119.0491 1.75
122.9996 C7H4Cl+ 1 122.9996 0.09
124.0075 C7H5Cl+ 1 124.0074 0.74
125.0153 C7H6Cl+ 1 125.0153 0.46
128.0621 C10H8+ 1 128.0621 0.49
129.0448 C8H5N2+ 2 129.0447 0.56
129.0699 C10H9+ 1 129.0699 0.04
130.078 C10H10+ 1 130.0777 2.53
131.0491 C9H7O+ 2 131.0491 -0.07
132.9607 C5H3Cl2+ 1 132.9606 0.46
136.0075 C8H5Cl+ 2 136.0074 0.47
137.0154 C8H6Cl+ 2 137.0153 0.83
138.0232 C8H7Cl+ 2 138.0231 0.62
139.0542 C11H7+ 2 139.0542 0.15
140.0618 C11H8+ 1 140.0621 -1.68
141.0699 C11H9+ 1 141.0699 0.41
145.0645 C10H9O+ 2 145.0648 -2.19
149.0153 C9H6Cl+ 2 149.0153 0.58
150.0233 C9H7Cl+ 2 150.0231 1.21
155.0602 C10H7N2+ 2 155.0604 -0.81
158.9764 C7H5Cl2+ 2 158.9763 0.67
164.0387 C10H9Cl+ 2 164.0387 -0.03
165.0101 C9H6ClO+ 3 165.0102 -0.61
170.9765 C8H5Cl2+ 2 170.9763 1.2
171.9843 C8H6Cl2+ 2 171.9841 1.13
172.992 C8H7Cl2+ 2 172.9919 0.61
175.031 C11H8Cl+ 2 175.0309 0.26
176.0387 C11H9Cl+ 2 176.0387 0.11
179.0261 C10H8ClO+ 3 179.0258 1.33
182.9765 C9H5Cl2+ 2 182.9763 0.96
186.9715 C8H5Cl2O+ 2 186.9712 1.75
195.9842 C10H6Cl2+ 2 195.9841 0.61
200.9875 C9H7Cl2O+ 2 200.9868 3.13
203.0374 C11H8ClN2+ 3 203.0371 1.68
255.0091 C11H9Cl2N2O+ 1 255.0086 1.87
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
52.0182 19794.2 4
53.0022 863531.1 184
53.9975 116115 24
54.0101 20626.9 4
54.0339 91195.6 19
55.0179 17865.1 3
55.0543 70827.3 15
56.0497 6797.4 1
63.0229 6738.1 1
65.0386 40988.2 8
67.0417 181888.1 38
67.9893 38810.6 8
68.0495 70226.4 15
69.0447 2632977.2 562
80.0495 79378.7 16
81.0448 1144137.2 244
82.0526 290463 62
82.0652 172750.5 36
89.0386 39191.2 8
91.0543 12936.9 2
98.9997 57677.4 12
99.0554 13932.7 2
102.0464 199900.7 42
103.0543 79454.8 16
108.0682 11299.4 2
109.0761 120518.5 25
113.0711 9927.2 2
115.0543 123797.8 26
119.0493 16459 3
122.9996 327114.6 69
124.0075 89558.7 19
125.0153 38402.5 8
128.0621 43279.9 9
129.0448 37333.1 7
129.0699 197284.8 42
130.078 9354.6 1
131.0491 10410.1 2
132.9607 36033.8 7
136.0075 16309.1 3
137.0154 173607 37
138.0232 227752.6 48
139.0542 38019.9 8
140.0618 34096.7 7
141.0699 691946.2 147
145.0645 14909.1 3
149.0153 78120.6 16
150.0233 99891.1 21
155.0602 12790.1 2
158.9764 4672967.5 999
164.0387 42136.9 9
165.0101 9629.4 2
170.9765 23523.8 5
171.9843 25351.5 5
172.992 604830.1 129
175.031 47933.8 10
176.0387 203041.1 43
179.0261 12344.5 2
182.9765 37165.1 7
186.9715 20768.6 4
195.9842 18671.6 3
200.9875 12838.1 2
203.0374 24142.4 5
255.0091 23749.5 5
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