ACCESSION: MSBNK-LCSB-LU092406
RECORD_TITLE: Imazalil; LC-ESI-QFT; MS2; CE: 90; 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 7890
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7888
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 35283886.90625
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-7900000000-ec8bc065cb4b76c972d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.58
53.0022 C3HO+ 2 53.0022 0.52
53.9975 C2NO+ 1 53.9974 0.37
54.01 C3H2O+ 2 54.01 -0.1
54.0339 C3H4N+ 1 54.0338 0.5
55.0178 C3H3O+ 2 55.0178 -0.01
55.0543 C4H7+ 1 55.0542 0.88
63.023 C5H3+ 1 63.0229 1.22
65.0385 C5H5+ 1 65.0386 -0.52
67.0416 C4H5N+ 1 67.0417 -0.22
67.9892 ClH3NO+ 1 67.9898 -7.67
68.0494 C4H6N+ 1 68.0495 -1.37
69.0447 C3H5N2+ 1 69.0447 -0.35
80.0495 C5H6N+ 1 80.0495 0.03
81.0447 C4H5N2+ 1 81.0447 0.12
82.0526 C4H6N2+ 1 82.0525 0.23
82.0651 C5H8N+ 1 82.0651 -0.17
83.0604 C4H7N2+ 1 83.0604 0.82
89.0386 C7H5+ 1 89.0386 -0.22
91.0542 C7H7+ 1 91.0542 0.07
96.9839 C5H2Cl+ 1 96.984 -0.2
98.9996 C5H4Cl+ 1 98.9996 -0.04
102.0464 C8H6+ 1 102.0464 0.16
103.0542 C8H7+ 1 103.0542 0.05
107.0603 C6H7N2+ 1 107.0604 -0.3
108.0683 C6H8N2+ 1 108.0682 0.6
109.0761 C6H9N2+ 1 109.076 0.56
113.0709 C5H9N2O+ 1 113.0709 -0.1
115.0542 C9H7+ 2 115.0542 0.11
119.0491 C8H7O+ 2 119.0491 0.02
122.9996 C7H4Cl+ 1 122.9996 -0.1
124.0075 C7H5Cl+ 1 124.0074 0.31
125.0152 C7H6Cl+ 2 125.0153 -0.15
128.0621 C10H8+ 1 128.0621 0.01
129.0447 C8H5N2+ 2 129.0447 0.08
129.0699 C10H9+ 1 129.0699 -0.08
131.0492 C9H7O+ 2 131.0491 0.51
132.9607 C5H3Cl2+ 1 132.9606 0.34
136.0076 C8H5Cl+ 2 136.0074 1.03
137.0153 C8H6Cl+ 2 137.0153 0.49
138.0231 C8H7Cl+ 2 138.0231 0.29
139.0543 C11H7+ 2 139.0542 0.37
140.0622 C11H8+ 1 140.0621 1.26
141.0699 C11H9+ 1 141.0699 -0.02
145.0649 C10H9O+ 2 145.0648 0.54
149.0154 C9H6Cl+ 2 149.0153 0.69
150.0232 C9H7Cl+ 2 150.0231 0.6
155.0603 C10H7N2+ 2 155.0604 -0.71
158.9763 C7H5Cl2+ 2 158.9763 0.19
164.0383 C10H9Cl+ 2 164.0387 -2.55
165.0101 C9H6ClO+ 3 165.0102 -0.33
170.9762 C8H5Cl2+ 2 170.9763 -0.22
171.984 C8H6Cl2+ 2 171.9841 -0.74
172.992 C8H7Cl2+ 2 172.9919 0.26
175.0309 C11H8Cl+ 2 175.0309 0
176.0387 C11H9Cl+ 2 176.0387 0.02
182.9764 C9H5Cl2+ 2 182.9763 0.46
195.9841 C10H6Cl2+ 2 195.9841 -0.01
203.0376 C11H8ClN2+ 3 203.0371 2.51
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
52.0183 14383.6 4
53.0022 862754.1 270
53.9975 142612 44
54.01 16928.3 5
54.0339 155731 48
55.0178 22343.5 7
55.0543 85395.2 26
63.023 11606.9 3
65.0385 55975.4 17
67.0416 227588 71
67.9892 42078.7 13
68.0494 63601.3 19
69.0447 2293880.8 719
80.0495 96964 30
81.0447 1032611.2 323
82.0526 229483.4 71
82.0651 89565.6 28
83.0604 9007.5 2
89.0386 197590.4 61
91.0542 19069.8 5
96.9839 10833.8 3
98.9996 185136.9 58
102.0464 266289.7 83
103.0542 168131.5 52
107.0603 9258.4 2
108.0683 8059.1 2
109.0761 33066.4 10
113.0709 10102.7 3
115.0542 220519.9 69
119.0491 24248 7
122.9996 898527.3 281
124.0075 277895 87
125.0152 53549.6 16
128.0621 65023.6 20
129.0447 59612.8 18
129.0699 168223.2 52
131.0492 6655.6 2
132.9607 113304.4 35
136.0076 39971.3 12
137.0153 140656.3 44
138.0231 211231 66
139.0543 53677.3 16
140.0622 30143.6 9
141.0699 650930.3 204
145.0649 6974.8 2
149.0154 83748.8 26
150.0232 28676.6 8
155.0603 9685.9 3
158.9763 3184112.2 999
164.0383 6312.8 1
165.0101 11211.5 3
170.9762 12062.4 3
171.984 17511.6 5
172.992 170498.3 53
175.0309 46359.6 14
176.0387 40747.3 12
182.9764 29359.3 9
195.9841 18731.6 5
203.0376 7636.9 2
//
