ACCESSION: MSBNK-LCSB-LU092404
RECORD_TITLE: Imazalil; LC-ESI-QFT; MS2; CE: 60; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8037
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8036
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.271 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33255032.5
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-5900000000-1795f72b6adb77f141d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.39
53.0022 C3HO+ 2 53.0022 0.63
53.9974 C2NO+ 1 53.9974 0.1
54.01 C3H2O+ 2 54.01 0.34
54.0338 C3H4N+ 1 54.0338 0.44
55.0179 C3H3O+ 2 55.0178 1.1
55.0542 C4H7+ 1 55.0542 0.05
56.0494 C3H6N+ 1 56.0495 -0.78
65.0385 C5H5+ 1 65.0386 -1.27
67.0416 C4H5N+ 1 67.0417 -0.07
67.9893 ClH3NO+ 1 67.9898 -6.98
68.0494 C4H6N+ 1 68.0495 -0.58
69.0447 C3H5N2+ 1 69.0447 -0.47
80.0494 C5H6N+ 1 80.0495 -0.56
81.0447 C4H5N2+ 1 81.0447 0.01
82.0525 C4H6N2+ 1 82.0525 -0.22
82.0651 C5H8N+ 1 82.0651 0.03
89.0386 C7H5+ 1 89.0386 0.1
92.0495 C6H6N+ 1 92.0495 0.26
98.9998 C5H4Cl+ 1 98.9996 2.38
99.0553 C4H7N2O+ 1 99.0553 0.39
102.0464 C8H6+ 1 102.0464 0.09
103.0543 C8H7+ 1 103.0542 1.16
108.0688 C6H8N2+ 2 108.0682 5.52
109.0761 C6H9N2+ 1 109.076 0.4
113.071 C5H9N2O+ 1 113.0709 0.2
115.0542 C9H7+ 2 115.0542 -0.6
122.9996 C7H4Cl+ 1 122.9996 -0.21
124.0075 C7H5Cl+ 2 124.0074 0.19
125.0152 C7H6Cl+ 2 125.0153 -0.15
128.062 C10H8+ 1 128.0621 -0.25
129.0447 C8H5N2+ 2 129.0447 0.05
129.0698 C10H9+ 1 129.0699 -0.47
130.0777 C10H10+ 1 130.0777 0.26
132.9605 C5H3Cl2+ 1 132.9606 -0.86
137.0153 C8H6Cl+ 2 137.0153 0.2
138.0231 C8H7Cl+ 2 138.0231 0.11
139.0542 C11H7+ 2 139.0542 0.07
140.0621 C11H8+ 1 140.0621 0.42
141.0699 C11H9+ 1 141.0699 -0.11
149.0154 C9H6Cl+ 2 149.0153 0.87
150.0231 C9H7Cl+ 2 150.0231 0.37
155.0609 C10H7N2+ 2 155.0604 3.29
158.9763 C7H5Cl2+ 2 158.9763 0.04
163.0309 C10H8Cl+ 2 163.0309 0.24
164.0388 C10H9Cl+ 2 164.0387 0.35
165.01 C9H6ClO+ 3 165.0102 -0.79
170.9765 C8H5Cl2+ 2 170.9763 1.1
171.9841 C8H6Cl2+ 2 171.9841 0.22
172.992 C8H7Cl2+ 2 172.9919 0.15
175.031 C11H8Cl+ 2 175.0309 0.49
176.0387 C11H9Cl+ 2 176.0387 -0.19
177.0345 C10H8ClN+ 2 177.034 2.77
182.9763 C9H5Cl2+ 2 182.9763 0.04
184.9919 C9H7Cl2+ 2 184.9919 0.08
186.9712 C8H5Cl2O+ 2 186.9712 0.08
193.0421 C8H13Cl2N+ 3 193.042 0.5
194.0486 C11H11ClO+ 3 194.0493 -3.34
195.9841 C10H6Cl2+ 2 195.9841 -0.09
199.0077 C10H9Cl2+ 3 199.0076 0.61
200.9868 C9H7Cl2O+ 2 200.9868 -0.14
203.0372 C11H8ClN2+ 3 203.0371 0.62
211.0072 C11H9Cl2+ 2 211.0076 -1.87
239.0137 C11H9Cl2N2+ 2 239.0137 0.07
255.0086 C11H9Cl2N2O+ 1 255.0086 -0.37
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
52.0182 10959.3 1
53.0022 745018.3 128
53.9974 133878.7 23
54.01 14416 2
54.0338 44172.4 7
55.0179 15908.7 2
55.0542 54938.8 9
56.0494 6536.2 1
65.0385 31979.7 5
67.0416 109294.1 18
67.9893 45071.1 7
68.0494 41579.9 7
69.0447 3185027.8 547
80.0494 69136.5 11
81.0447 1339628 230
82.0525 230789.1 39
82.0651 239734.7 41
89.0386 9858.6 1
92.0495 6882.1 1
98.9998 10646.1 1
99.0553 11036.9 1
102.0464 71762.6 12
103.0543 11221.2 1
108.0688 8100.7 1
109.0761 505939.2 87
113.071 20434.3 3
115.0542 47580.2 8
122.9996 66526.4 11
124.0075 9688 1
125.0152 41340.3 7
128.062 29795.2 5
129.0447 11772.3 2
129.0698 142746.5 24
130.0777 9504.6 1
132.9605 9504.6 1
137.0153 122247.9 21
138.0231 94990.9 16
139.0542 19870.7 3
140.0621 20924 3
141.0699 514385.8 88
149.0154 84793.7 14
150.0231 168968.4 29
155.0609 7987 1
158.9763 5808392 999
163.0309 32350.6 5
164.0388 156996.7 27
165.01 25166 4
170.9765 15319.7 2
171.9841 20905.6 3
172.992 1385919.5 238
175.031 88836.8 15
176.0387 716471 123
177.0345 6980.7 1
182.9763 44242.2 7
184.9919 49641.1 8
186.9712 123766.9 21
193.0421 7597.4 1
194.0486 6167 1
195.9841 15487.8 2
199.0077 28040.7 4
200.9868 140476.8 24
203.0372 41572.8 7
211.0072 7308.3 1
239.0137 9069.9 1
255.0086 238418 41
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