ACCESSION: MSBNK-LCSB-LU070703
RECORD_TITLE: Fenbuconazole; LC-ESI-QFT; MS2; CE: 45; 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 707
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9518
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9516
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fenbuconazole
CH$NAME: 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17ClN4
CH$EXACT_MASS: 336.1142
CH$SMILES: ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
CH$LINK: CAS
119611-00-6
CH$LINK: CHEBI
83920
CH$LINK: KEGG
C18461
CH$LINK: PUBCHEM
CID:86138
CH$LINK: INCHIKEY
RQDJADAKIFFEKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77712
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 18.181 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12261863.03125
MS$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$SPLASH: splash10-00fr-9800000000-3013a7c81d0e9d7817fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -1
82.04 C3H4N3+ 1 82.04 -0.2
83.0478 C3H5N3+ 1 83.0478 -0.34
89.0384 C7H5+ 1 89.0386 -1.56
91.0542 C7H7+ 1 91.0542 -0.15
98.9995 C5H4Cl+ 1 98.9996 -0.92
103.0542 C8H7+ 1 103.0542 -0.38
104.0495 C7H6N+ 1 104.0495 -0.09
115.0543 C9H7+ 1 115.0542 0.52
116.0495 C8H6N+ 1 116.0495 0.37
125.0152 C7H6Cl+ 2 125.0153 -0.32
128.0619 C10H8+ 1 128.0621 -1.25
129.0698 C10H9+ 1 129.0699 -0.62
139.0308 C8H8Cl+ 2 139.0309 -0.56
143.0729 C10H9N+ 1 143.073 -0.5
145.0648 C7H12ClN+ 2 145.0653 -3.56
149.0153 C9H6Cl+ 2 149.0153 0.36
151.0309 C9H8Cl+ 2 151.0309 0.2
155.0603 C10H7N2+ 2 155.0604 -0.52
156.0809 C11H10N+ 1 156.0808 0.66
163.0308 C10H8Cl+ 2 163.0309 -0.62
190.0418 C11H9ClN+ 2 190.0418 -0.09
194.0481 C9H9ClN3+ 1 194.048 0.97
215.0857 C17H11+ 1 215.0855 0.6
216.0931 C17H12+ 1 216.0934 -1.14
251.0621 C17H12Cl+ 2 251.0622 -0.41
268.0884 C17H15ClN+ 2 268.0888 -1.18
337.1205 C19H18ClN4+ 1 337.1215 -2.67
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
70.0399 5461693.5 999
82.04 37561.7 6
83.0478 69424.2 12
89.0384 18945.6 3
91.0542 458074 83
98.9995 5475.2 1
103.0542 44145.2 8
104.0495 39151.5 7
115.0543 21868 3
116.0495 8604.6 1
125.0152 5222394 955
128.0619 32945.8 6
129.0698 161775.1 29
139.0308 136090.6 24
143.0729 7156.6 1
145.0648 8284.2 1
149.0153 24240.3 4
151.0309 34827.2 6
155.0603 15230.7 2
156.0809 28774.2 5
163.0308 181458.8 33
190.0418 55041.9 10
194.0481 17763.1 3
215.0857 13059.8 2
216.0931 36743.3 6
251.0621 5562.2 1
268.0884 5926.7 1
337.1205 5736.9 1
//
