ACCESSION: MSBNK-LCSB-LU135206
RECORD_TITLE: Tetraconazole; 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 1352
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9319
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9317
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11Cl2F4N3O
CH$EXACT_MASS: 371.0215
CH$SMILES: FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS
112281-77-3
CH$LINK: CHEBI
83999
CH$LINK: KEGG
C18490
CH$LINK: PUBCHEM
CID:80277
CH$LINK: INCHIKEY
LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
72518
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.947 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17462530.5
MS$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$SPLASH: splash10-0ab9-3900000000-5362042ca1dba2f634a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0041 CHF2+ 1 51.0041 -0.09
59.0291 C3H4F+ 1 59.0292 -0.13
62.015 C5H2+ 2 62.0151 -1
65.0385 C5H5+ 2 65.0386 -0.45
70.0399 C2H4N3+ 1 70.04 -0.44
72.9839 C3H2Cl+ 1 72.984 -0.95
74.9996 C3H4Cl+ 2 74.9996 -0.22
89.0386 C7H5+ 3 89.0386 -0.3
93.0335 C6H5O+ 5 93.0335 0.22
95.0491 C6H7O+ 5 95.0491 -0.37
96.984 C5H2Cl+ 3 96.984 0.52
98.9996 C5H4Cl+ 4 98.9996 -0.03
103.0543 C8H7+ 4 103.0542 0.34
114.0464 C9H6+ 5 114.0464 -0.02
115.0542 C9H7+ 5 115.0542 0.08
122.9996 C7H4Cl+ 5 122.9996 -0.07
124.0074 C7H5Cl+ 6 124.0074 -0.04
125.0152 C7H6Cl+ 6 125.0153 -0.44
132.0571 C9H8O+ 6 132.057 1.15
132.9606 C5H3Cl2+ 3 132.9606 0.04
133.0447 C9H6F+ 5 133.0448 -0.69
134.0525 C4H6F2N3+ 5 134.0524 0.71
135.0603 C4H7F2N3+ 5 135.0603 0.16
149.0153 C9H6Cl+ 7 149.0153 0.18
150.0231 C9H7Cl+ 7 150.0231 0.1
155.9974 C4H8Cl2NO+ 4 155.9977 -2.4
158.9763 C7H5Cl2+ 5 158.9763 -0.18
176.9668 C7H4Cl2F+ 4 176.9669 -0.2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.0041 13360.2 1
59.0291 12185.9 1
62.015 8659.1 1
65.0385 31733.2 3
70.0399 4406296.5 514
72.9839 136448.9 15
74.9996 10250.7 1
89.0386 752854.9 87
93.0335 15250.7 1
95.0491 10110.9 1
96.984 58837.9 6
98.9996 691035.2 80
103.0543 9900.6 1
114.0464 14247.6 1
115.0542 1261718.6 147
122.9996 2869092.8 334
124.0074 905162.4 105
125.0152 28196.3 3
132.0571 21446 2
132.9606 387802.6 45
133.0447 29575.8 3
134.0525 16557.8 1
135.0603 12531 1
149.0153 306335.1 35
150.0231 135214.6 15
155.9974 20852.8 2
158.9763 8558759 999
176.9668 163124.2 19
//
