ACCESSION: MSBNK-LCSB-LU040203
RECORD_TITLE: Buprofezin; LC-ESI-QFT; MS2; CE: 45; 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 402
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10126
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Buprofezin
CH$NAME: 2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₃N₃OS
CH$EXACT_MASS: 305.1562
CH$SMILES: CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C
CH$IUPAC: InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
CH$LINK: CAS 69327-76-0
CH$LINK: CHEBI 3218
CH$LINK: PUBCHEM CID:50367
CH$LINK: INCHIKEY PRLVTUNWOQKEAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21864735

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 19.254 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 306.1635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58652909.875
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$SPLASH: splash10-0a4i-9400000000-84154705b874987b1f59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.18
  57.0699 C4H9+ 1 57.0699 0.21
  59.9902 CH2NS+ 1 59.9902 -0.09
  79.0542 C6H7+ 1 79.0542 -0.95
  85.076 C4H9N2+ 1 85.076 -0.15
  86.06 C4H8NO+ 1 86.06 -0.05
  102.0372 C4H8NS+ 1 102.0372 -0.12
  102.996 C2H3N2OS+ 1 102.9961 -0.12
  106.0651 C7H8N+ 1 106.0651 0.18
  116.0529 C5H10NS+ 1 116.0528 0.11
  134.06 C8H8NO+ 1 134.06 -0.18
  142.1228 C8H16NO+ 1 142.1226 0.95
  145.043 C5H9N2OS+ 1 145.043 0.26
  149.0712 C8H9N2O+ 1 149.0709 1.65
  201.1052 C9H17N2OS+ 2 201.1056 -1.99
  208.0541 C9H10N3OS+ 1 208.0539 0.82
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0021 39730.1 5
  57.0699 7211502 999
  59.9902 597996.1 82
  79.0542 13371.2 1
  85.076 139080.1 19
  86.06 1539795.5 213
  102.0372 237492.8 32
  102.996 49172.3 6
  106.0651 3590907.8 497
  116.0529 626975.8 86
  134.06 20335.3 2
  142.1228 15766.6 2
  145.043 591383.5 81
  149.0712 15369.1 2
  201.1052 60808 8
  208.0541 311358.8 43
//