ACCESSION: MSBNK-LCSB-LU066002
RECORD_TITLE: FR140423; LC-ESI-QFT; MS2; CE: 30; 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 660
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 8520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8517
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: FR140423
CH$NAME: 3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-(methylsulfinyl)phenyl)pyrazole
CH$NAME: 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfinylphenyl)pyrazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H16F2N2O2S
CH$EXACT_MASS: 362.0901
CH$SMILES: COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)S(C)=O)C(F)F
CH$IUPAC: InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3
CH$LINK: CAS
151506-44-4
CH$LINK: PUBCHEM
CID:132932
CH$LINK: INCHIKEY
JJAPPCJXQFKMJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
117317
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.264 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 363.0973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5109767.65625
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: splash10-0002-0009000000-2ca1b3dbbad5d1857d2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
150.0134 C8H6OS+ 3 150.0134 0.4
199.0678 C9H9F2N2O+ 4 199.0677 0.14
271.066 C15H13NO2S+ 5 271.0662 -0.73
285.0837 C16H11F2N2O+ 4 285.0834 0.91
297.0687 C16H13N2O2S+ 2 297.0692 -1.78
299.0992 C17H13F2N2O+ 4 299.099 0.47
300.1068 C17H14F2N2O+ 2 300.1069 -0.08
316.1016 C17H14F2N2O2+ 2 316.1018 -0.6
328.0679 C17H13FN2O2S+ 1 328.0676 0.8
331.0717 C17H13F2N2OS+ 1 331.0711 1.89
332.079 C17H14F2N2OS+ 1 332.0789 0.1
332.0977 C17H17FN2O2S+ 1 332.0989 -3.84
333.0511 C16H11F2N2O2S+ 1 333.0504 2.02
345.0876 C18H15F2N2OS+ 1 345.0868 2.51
346.0948 C18H16F2N2OS+ 1 346.0946 0.62
347.0672 C17H13F2N2O2S+ 1 347.066 3.24
348.0738 C17H14F2N2O2S+ 1 348.0739 -0.04
363.0973 C18H17F2N2O2S+ 1 363.0973 -0.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
150.0134 12625.1 3
199.0678 28717.1 7
271.066 25185.9 6
285.0837 9623.6 2
297.0687 3677.9 1
299.0992 16752 4
300.1068 117658 32
316.1016 4160.6 1
328.0679 24437.9 6
331.0717 10166.6 2
332.079 80495.8 22
332.0977 25542.7 7
333.0511 8651.7 2
345.0876 10206.7 2
346.0948 661709.6 183
347.0672 5767 1
348.0738 3596706.5 999
363.0973 1678556.5 466
//
