ACCESSION: MSBNK-LCSB-LU126905
RECORD_TITLE: Hexaconazole; 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 1269
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 9912
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9911
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hexaconazole
CH$NAME: 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H17Cl2N3O
CH$EXACT_MASS: 313.0749
CH$SMILES: CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
CH$LINK: CAS
79983-71-4
CH$LINK: CHEBI
83711
CH$LINK: KEGG
C18466
CH$LINK: PUBCHEM
CID:66461
CH$LINK: INCHIKEY
STMIIPIFODONDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59833
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.898 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18723771.25
MS$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$SPLASH: splash10-00di-9200000000-49b307beb1e8fd51aaf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.63
55.0543 C4H7+ 1 55.0542 0.53
57.0699 C4H9+ 1 57.0699 0
59.049 C3H7O+ 2 59.0491 -1.56
70.0399 C2H4N3+ 1 70.04 -1.01
75.0229 C6H3+ 1 75.0229 0.04
86.9996 C4H4Cl+ 1 86.9996 -0.12
89.0385 C7H5+ 1 89.0386 -0.84
95.0491 C6H7O+ 3 95.0491 -0.18
98.9996 C5H4Cl+ 1 98.9996 0.14
102.0465 C8H6+ 1 102.0464 0.61
105.0334 C7H5O+ 3 105.0335 -0.96
115.0542 C9H7+ 2 115.0542 -0.27
122.9995 C7H4Cl+ 1 122.9996 -0.58
124.0073 C7H5Cl+ 2 124.0074 -0.79
125.0152 C7H6Cl+ 2 125.0153 -0.09
129.0101 C6H6ClO+ 4 129.0102 -0.35
132.9605 C5H3Cl2+ 1 132.9606 -0.74
136.0075 C8H5Cl+ 2 136.0074 0.29
137.0153 C8H6Cl+ 2 137.0153 0.53
139.0057 C6H4ClN2+ 3 139.0058 -0.17
146.9762 C6H5Cl2+ 2 146.9763 -0.45
149.0152 C9H6Cl+ 2 149.0153 -0.15
150.023 C9H7Cl+ 2 150.0231 -0.24
153.0102 C8H6ClO+ 4 153.0102 0.07
154.0179 C8H7ClO+ 4 154.018 -0.51
158.9762 C7H5Cl2+ 2 158.9763 -0.25
163.0058 C8H4ClN2+ 3 163.0058 0.18
170.9762 C8H5Cl2+ 2 170.9763 -0.51
174.9712 C7H5Cl2O+ 3 174.9712 -0.21
184.9918 C9H7Cl2+ 2 184.9919 -0.91
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0022 18250.5 1
55.0543 93945.6 7
57.0699 238966.3 18
59.049 19303.6 1
70.0399 13127954 999
75.0229 15792.9 1
86.9996 40891.6 3
89.0385 45981.1 3
95.0491 15845.6 1
98.9996 24395.8 1
102.0465 17267.6 1
105.0334 24140.9 1
115.0542 172567.2 13
122.9995 131027.1 9
124.0073 37277.6 2
125.0152 626342.9 47
129.0101 107409.2 8
132.9605 13638.1 1
136.0075 140253.6 10
137.0153 17921.4 1
139.0057 206069.4 15
146.9762 112124.1 8
149.0152 130973.3 9
150.023 290096 22
153.0102 27767.5 2
154.0179 20244 1
158.9762 2100505.2 159
163.0058 18491.1 1
170.9762 115599.5 8
174.9712 64757.4 4
184.9918 40894.7 3
//
