ACCESSION: MSBNK-LCSB-LU126904
RECORD_TITLE: Hexaconazole; 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 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 9938
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9937
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.898 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18169018.25
MS$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$SPLASH: splash10-00di-9200000000-13a791c7bae3e08bd332
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.53
57.0699 C4H9+ 1 57.0699 0.14
59.0491 C3H7O+ 2 59.0491 -0.53
70.0399 C2H4N3+ 1 70.04 -0.79
85.0648 C5H9O+ 2 85.0648 -0.04
105.0334 C7H5O+ 3 105.0335 -1.03
115.0542 C9H7+ 2 115.0542 -0.53
122.9998 C7H4Cl+ 1 122.9996 1.41
125.0153 C7H6Cl+ 2 125.0153 0.09
129.0102 C6H6ClO+ 4 129.0102 -0.11
136.0076 C8H5Cl+ 2 136.0074 1.08
137.0155 C8H6Cl+ 1 137.0153 1.65
139.0057 C6H4ClN2+ 3 139.0058 -0.28
146.9763 C6H5Cl2+ 2 146.9763 0.07
149.0153 C9H6Cl+ 2 149.0153 0.16
150.0231 C9H7Cl+ 2 150.0231 0.17
153.0102 C8H6ClO+ 4 153.0102 0.07
158.9763 C7H5Cl2+ 2 158.9763 -0.06
162.0662 C8H8N3O+ 3 162.0662 -0.07
170.9762 C8H5Cl2+ 2 170.9763 -0.33
172.9919 C8H7Cl2+ 2 172.9919 -0.21
174.9712 C7H5Cl2O+ 3 174.9712 -0.04
184.9919 C9H7Cl2+ 2 184.9919 0
188.987 C8H7Cl2O+ 3 188.9868 0.77
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0543 119995.4 8
57.0699 312488.3 21
59.0491 31041 2
70.0399 14584568 999
85.0648 39886 2
105.0334 27742.1 1
115.0542 38924.5 2
122.9998 22388.5 1
125.0153 579246.9 39
129.0102 42622.1 2
136.0076 37888.9 2
137.0155 16362 1
139.0057 79269.3 5
146.9763 151394.1 10
149.0153 126895.6 8
150.0231 308857.4 21
153.0102 105635.1 7
158.9763 2159755 147
162.0662 14974.3 1
170.9762 135344.1 9
172.9919 31538.6 2
174.9712 188423.7 12
184.9919 188173.4 12
188.987 28143.3 1
//
