ACCESSION: MSBNK-LCSB-LU070904
RECORD_TITLE: Flutriafol; 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 709
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 8497
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8495
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flutriafol
CH$NAME: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13F2N3O
CH$EXACT_MASS: 301.1027
CH$SMILES: OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1
CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
CH$LINK: CAS
76674-21-0
CH$LINK: CHEBI
83707
CH$LINK: KEGG
C18734
CH$LINK: PUBCHEM
CID:91727
CH$LINK: INCHIKEY
JWUCHKBSVLQQCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82827
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.275 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3848429.46875
MS$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$SPLASH: splash10-00di-9500000000-559b390903ee5efc7a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 -0.02
71.0292 C4H4F+ 2 71.0292 1.1
91.0543 C7H7+ 3 91.0542 1.19
95.0292 C6H4F+ 3 95.0292 0.56
109.0449 C7H6F+ 3 109.0448 0.96
113.0397 C6H6FO+ 4 113.0397 0.2
123.0241 C7H4FO+ 4 123.0241 0.62
137.0398 C8H6FO+ 4 137.0397 0.58
165.0699 C13H9+ 4 165.0699 0.4
193.0651 C14H9O+ 3 193.0648 1.79
194.0527 C14H7F+ 3 194.0526 0.45
195.0606 C14H8F+ 3 195.0605 0.55
203.0599 C14H7N2+ 2 203.0604 -2.21
214.0589 C14H8F2+ 1 214.0589 0.36
215.0669 C14H9F2+ 1 215.0667 0.88
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
70.04 4556036.5 999
71.0292 7171.8 1
91.0543 8557.6 1
95.0292 7752.5 1
109.0449 740205.2 162
113.0397 44140.1 9
123.0241 1763464.8 386
137.0398 26375.4 5
165.0699 15838.1 3
193.0651 9197.8 2
194.0527 12400.4 2
195.0606 38342 8
203.0599 4589.4 1
214.0589 18976.1 4
215.0669 28240.2 6
//