ACCESSION: MSBNK-LCSB-LU033105
RECORD_TITLE: Pyridaben; LC-ESI-QFT; MS2; CE: 75; 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 331
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10636
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10634
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyridaben
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H25ClN2OS
CH$EXACT_MASS: 364.1376
CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O
CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
CH$LINK: CAS
2793-06-8
CH$LINK: CHEBI
38626
CH$LINK: KEGG
C18614
CH$LINK: PUBCHEM
CID:91754
CH$LINK: INCHIKEY
DWFZBUWUXWZWKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82852
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 20.420 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 365.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20633312.75
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: splash10-015a-0900000000-e753c1628c3289b65e39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.84
55.0543 C4H7+ 1 55.0542 0.76
57.07 C4H9+ 1 57.0699 1.52
65.0384 C5H5+ 1 65.0386 -2.96
67.0543 C5H7+ 1 67.0542 1.45
69.0699 C5H9+ 1 69.0699 0.88
79.0543 C6H7+ 1 79.0542 1.05
91.0543 C7H7+ 1 91.0542 0.68
93.07 C7H9+ 1 93.0699 1.85
103.0543 C8H7+ 1 103.0542 0.94
104.0621 C8H8+ 1 104.0621 0.24
105.07 C8H9+ 1 105.0699 1.29
107.0856 C8H11+ 1 107.0855 0.71
109.0649 C7H9O+ 2 109.0648 0.85
115.0545 C9H7+ 1 115.0542 2.36
116.0624 C9H8+ 1 116.0621 3.1
117.07 C9H9+ 1 117.0699 0.97
119.0857 C9H11+ 1 119.0855 1.16
129.0704 C10H9+ 1 129.0699 3.94
131.0857 C10H11+ 1 131.0855 1.25
132.0935 C10H12+ 1 132.0934 1.04
145.1014 C11H13+ 1 145.1012 1.23
147.117 C11H15+ 1 147.1168 0.94
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0387 4724.8 4
55.0543 50197.6 46
57.07 4243.5 3
65.0384 2647.2 2
67.0543 3469.2 3
69.0699 8977.4 8
79.0543 20109.4 18
91.0543 132403.3 123
93.07 20067 18
103.0543 11078.7 10
104.0621 37048.8 34
105.07 541891.9 505
107.0856 91690.4 85
109.0649 5016.7 4
115.0545 8564.2 7
116.0624 3225 3
117.07 520839.9 486
119.0857 646770.6 603
129.0704 3082.7 2
131.0857 34013.3 31
132.0935 1070348 999
145.1014 28390.1 26
147.117 596886.4 557
//
