ACCESSION: MSBNK-LCSB-LU070704
RECORD_TITLE: Fenbuconazole; 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 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 9492
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9491
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.181 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 10742082.84375
MS$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$SPLASH: splash10-00b9-7900000000-6ce224ebaf86ce417ab5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.09
65.0385 C5H5+ 1 65.0386 -0.61
70.0399 C2H4N3+ 1 70.04 -0.45
82.04 C3H4N3+ 1 82.04 0.17
83.0478 C3H5N3+ 1 83.0478 0.22
89.0386 C7H5+ 1 89.0386 -0.02
90.0463 C7H6+ 1 90.0464 -0.68
91.0543 C7H7+ 1 91.0542 0.35
95.0491 C3H10ClN+ 2 95.0496 -5.66
98.9996 C5H4Cl+ 1 98.9996 0.16
103.0542 C8H7+ 1 103.0542 0.22
104.0495 C7H6N+ 1 104.0495 0.42
104.0621 C8H8+ 1 104.0621 0.03
115.0543 C9H7+ 1 115.0542 0.52
116.0496 C8H6N+ 1 116.0495 0.83
116.0621 C9H8+ 1 116.0621 0.02
125.0153 C7H6Cl+ 2 125.0153 0.23
128.062 C10H8+ 1 128.0621 -0.05
129.0577 C9H7N+ 1 129.0573 3.3
129.0698 C10H9+ 1 129.0699 -0.27
139.0309 C8H8Cl+ 2 139.0309 0.21
143.0729 C10H9N+ 1 143.073 -0.6
145.0649 C7H12ClN+ 2 145.0653 -2.3
149.0152 C9H6Cl+ 2 149.0153 -0.56
150.0228 C9H7Cl+ 2 150.0231 -1.55
151.0311 C9H8Cl+ 2 151.0309 1.1
155.0606 C10H7N2+ 2 155.0604 1.35
155.0727 C11H9N+ 1 155.073 -1.33
156.0808 C11H10N+ 1 156.0808 -0.02
163.0309 C10H8Cl+ 2 163.0309 -0.15
190.0418 C11H9ClN+ 2 190.0418 0.15
215.0854 C17H11+ 1 215.0855 -0.46
216.0934 C17H12+ 1 216.0934 0.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
63.023 7777.5 1
65.0385 15762.9 2
70.0399 4318119.5 767
82.04 87156.7 15
83.0478 69242.7 12
89.0386 100874.1 17
90.0463 12375.6 2
91.0543 519333.6 92
95.0491 7818.7 1
98.9996 32014.1 5
103.0542 201932.3 35
104.0495 23414.9 4
104.0621 5763.6 1
115.0543 45087.2 8
116.0496 21443.1 3
116.0621 24656.5 4
125.0153 5621033.5 999
128.062 110944.7 19
129.0577 22878.5 4
129.0698 169957.4 30
139.0309 111390.4 19
143.0729 9100.9 1
145.0649 25618 4
149.0152 31031.2 5
150.0228 7029.3 1
151.0311 21892.2 3
155.0606 32851.8 5
155.0727 10291 1
156.0808 10973.1 1
163.0309 95951.7 17
190.0418 10003.9 1
215.0854 31324.7 5
216.0934 24504.2 4
//
