ACCESSION: MSBNK-LCSB-LU070706
RECORD_TITLE: Fenbuconazole; 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 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 9428
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9423
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.181 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 10902840.15625
MS$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$SPLASH: splash10-00b9-9800000000-065e7c5470262a9ac693
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
63.0229 C5H3+ 1 63.0229 -0.43
65.0385 C5H5+ 1 65.0386 -0.61
66.0464 C5H6+ 1 66.0464 -0.2
70.0399 C2H4N3+ 1 70.04 -0.67
72.9839 C3H2Cl+ 1 72.984 -0.96
74.9998 C3H4Cl+ 1 74.9996 2.03
77.0386 C6H5+ 1 77.0386 -0.13
78.0464 C6H6+ 1 78.0464 -0.56
79.0542 C6H7+ 1 79.0542 -0.4
82.04 C3H4N3+ 1 82.04 -0.11
83.0478 C3H5N3+ 1 83.0478 0.12
89.0386 C7H5+ 1 89.0386 -0.11
90.0464 C7H6+ 1 90.0464 0.17
91.0542 C7H7+ 1 91.0542 0.1
95.0491 C3H10ClN+ 2 95.0496 -5.26
98.9996 C5H4Cl+ 1 98.9996 0.01
102.0464 C8H6+ 1 102.0464 -0.41
103.0542 C8H7+ 1 103.0542 -0.15
104.0493 C7H6N+ 1 104.0495 -1.48
104.062 C8H8+ 1 104.0621 -0.04
105.0448 C6H5N2+ 1 105.0447 0.41
115.0543 C9H7+ 1 115.0542 0.25
116.0495 C8H6N+ 1 116.0495 -0.02
116.0621 C9H8+ 1 116.0621 0.35
117.0572 C8H7N+ 1 117.0573 -1.03
121.065 C5H12ClN+ 2 121.0653 -2.13
125.0153 C7H6Cl+ 2 125.0153 0.04
127.054 C10H7+ 1 127.0542 -1.64
128.062 C10H8+ 1 128.0621 -0.41
129.0573 C9H7N+ 1 129.0573 -0.01
129.0698 C10H9+ 1 129.0699 -0.38
139.031 C8H8Cl+ 2 139.0309 0.43
140.049 C10H6N+ 1 140.0495 -3.72
145.0648 C7H12ClN+ 2 145.0653 -3.14
149.0153 C9H6Cl+ 2 149.0153 0.06
154.0653 C11H8N+ 1 154.0651 0.82
155.0604 C10H7N2+ 2 155.0604 0.17
155.073 C11H9N+ 1 155.073 0.25
215.0855 C17H11+ 1 215.0855 -0.04
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 29676 6
63.0229 64620.9 13
65.0385 102997.8 21
66.0464 37071.6 7
70.0399 3198302.5 658
72.9839 25708.2 5
74.9998 17782.9 3
77.0386 14841.4 3
78.0464 19811.2 4
79.0542 10724.7 2
82.04 185333.5 38
83.0478 27596.6 5
89.0386 1022200.8 210
90.0464 217201.2 44
91.0542 541625 111
95.0491 111348.3 22
98.9996 464868.4 95
102.0464 31710.4 6
103.0542 314171.3 64
104.0493 12212 2
104.062 29434.7 6
105.0448 42935.5 8
115.0543 111913.9 23
116.0495 27368.4 5
116.0621 57747.5 11
117.0572 4913 1
121.065 5845.1 1
125.0153 4848458 999
127.054 17831.5 3
128.062 259272.6 53
129.0573 33992.7 7
129.0698 64865.6 13
139.031 16518.5 3
140.049 5563 1
145.0648 35821.8 7
149.0153 24145.8 4
154.0653 14068 2
155.0604 52959.8 10
155.073 6138.5 1
215.0855 45798.4 9
//