ACCESSION: MSBNK-LCSB-LU040206
RECORD_TITLE: Buprofezin; 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 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 10057
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10056
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 50764505.40625
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$SPLASH: splash10-0a4i-9400000000-7cea23d5a6ddc1780f97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.13
  53.0022 C3HO+ 1 53.0022 0.98
  53.0386 C4H5+ 1 53.0386 1.18
  53.9975 C2NO+ 1 53.9974 1.44
  57.0699 C4H9+ 1 57.0699 0.68
  59.9903 CH2NS+ 1 59.9902 0.29
  77.0385 C6H5+ 1 77.0386 -1.38
  78.0464 C6H6+ 1 78.0464 -0.22
  79.0542 C6H7+ 1 79.0542 0.11
  85.9696 C2NOS+ 1 85.9695 0.74
  86.0601 C4H8NO+ 1 86.06 0.31
  95.0492 C6H7O+ 2 95.0491 0.5
  102.9961 C2H3N2OS+ 1 102.9961 0.55
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0448 C6H5N2+ 1 105.0447 0.89
  106.0652 C7H8N+ 1 106.0651 0.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.023 11435.3 3
  53.0022 97052.6 33
  53.0386 112369.5 38
  53.9975 20305.9 7
  57.0699 2726363.2 943
  59.9903 1924170.9 665
  77.0385 40394.2 13
  78.0464 66067 22
  79.0542 474645.3 164
  85.9696 36543 12
  86.0601 43004.1 14
  95.0492 309235.2 106
  102.9961 45393.9 15
  104.0494 21494.2 7
  105.0448 121982.3 42
  106.0652 2888082.8 999
//