ACCESSION: MSBNK-LCSB-LU025703
RECORD_TITLE: Pymetrozine; 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 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 2674
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2673
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 8074120.03125
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$SPLASH: splash10-0a4i-0900000000-d96cf0b3e2ec0c9a3a41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 0.3
  79.0416 C5H5N+ 1 79.0417 -0.63
  80.0494 C5H6N+ 1 80.0495 -0.92
  92.0495 C6H6N+ 1 92.0495 0.29
  93.0574 C6H7N+ 1 93.0573 0.89
  96.0443 C5H6NO+ 2 96.0444 -0.72
  98.0349 C3H4N3O+ 1 98.0349 -0.27
  105.0447 C6H5N2+ 1 105.0447 -0.13
  106.0526 C6H6N2+ 1 106.0525 0.06
  107.0603 C6H7N2+ 1 107.0604 -0.47
  109.0522 C6H7NO+ 2 109.0522 -0.48
  111.0315 C3H3N4O+ 1 111.0301 12.05
  112.0508 C4H6N3O+ 1 112.0505 2.28
  114.0662 C4H8N3O+ 1 114.0662 -0.03
  120.0557 C6H6N3+ 2 120.0556 0.6
  134.0712 C7H8N3+ 2 134.0713 -0.43
  148.0504 C7H6N3O+ 1 148.0505 -0.91
  218.1036 C10H12N5O+ 1 218.1036 -0.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.0338 11871.6 2
  79.0416 46402.2 9
  80.0494 40794.2 8
  92.0495 11198.4 2
  93.0574 14108.4 2
  96.0443 8063.4 1
  98.0349 14044.3 2
  105.0447 4723266.5 999
  106.0526 53103.6 11
  107.0603 104483.3 22
  109.0522 4830 1
  111.0315 41560.3 8
  112.0508 4847.7 1
  114.0662 5578.8 1
  120.0557 8840.8 1
  134.0712 21436.5 4
  148.0504 7518.4 1
  218.1036 211632.3 44
//