ACCESSION: MSBNK-LCSB-LU025705
RECORD_TITLE: Pymetrozine; 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 257
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 2664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2662
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pymetrozine
CH$NAME: 6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁N₅O
CH$EXACT_MASS: 217.0964
CH$SMILES: CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1
CH$IUPAC: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
CH$LINK: CAS 123312-89-0
CH$LINK: CHEBI 39311
CH$LINK: KEGG C18590
CH$LINK: PUBCHEM CID:9576037
CH$LINK: INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N
CH$LINK: CHEMSPIDER 7850487

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 5.130 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 218.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8305993
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$SPLASH: splash10-0a4i-1900000000-c1f368aa76861c08770b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.66
  51.0229 C4H3+ 1 51.0229 -0.49
  65.0385 C5H5+ 1 65.0386 -1.24
  78.0338 C5H4N+ 1 78.0338 -0.28
  79.0416 C5H5N+ 1 79.0417 -0.63
  80.0494 C5H6N+ 1 80.0495 -0.45
  92.0495 C6H6N+ 1 92.0495 0.13
  93.0573 C6H7N+ 1 93.0573 -0.18
  96.0444 C5H6NO+ 2 96.0444 -0.24
  97.0076 C8H+ 1 97.0073 2.96
  98.0348 C3H4N3O+ 1 98.0349 -0.58
  105.0447 C6H5N2+ 1 105.0447 -0.2
  106.0525 C6H6N2+ 1 106.0525 -0.08
  107.0603 C6H7N2+ 1 107.0604 -0.76
  111.0315 C3H3N4O+ 1 111.0301 11.84
  120.0557 C6H6N3+ 2 120.0556 0.92
  121.0397 C6H5N2O+ 2 121.0396 0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 6972.2 1
  51.0229 6408.5 1
  65.0385 7428.4 1
  78.0338 263914.4 52
  79.0416 210958.9 42
  80.0494 81979.8 16
  92.0495 22470.6 4
  93.0573 20089.2 4
  96.0444 129370.9 25
  97.0076 18330.6 3
  98.0348 21433.3 4
  105.0447 5009064 999
  106.0525 14946.1 2
  107.0603 22223 4
  111.0315 193164.5 38
  120.0557 7155.7 1
  121.0397 20284.1 4
//