ACCESSION: MSBNK-Eawag-EA294709
RECORD_TITLE: Pymetrozine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2947

CH$NAME: Pymetrozine
CH$NAME: 6-methyl-4-(3-pyridinylmethylideneamino)-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: O=C2N(/N=C/c1cccnc1)C\C(=N/N2)C
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: PUBCHEM CID:86370
CH$LINK: INCHIKEY QHMTXANCGGJZRX-WUXMJOGZSA-N
CH$LINK: CHEMSPIDER 77888
CH$LINK: COMPTOX DTXSID2032637

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.104
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-014i-0390000000-97ec61a6d2159a9dda47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0417 C5H5N+ 1 79.0417 0.37
  80.0495 C5H6N+ 1 80.0495 0.68
  105.0447 C6H5N2+ 1 105.0447 -0.33
  106.0526 C6H6N2+ 1 106.0525 0.19
  107.0604 C6H7N2+ 1 107.0604 -0.04
  114.066 C4H8N3O+ 1 114.0662 -1.65
  134.0712 C7H8N3+ 1 134.0713 -0.18
  218.1035 C10H12N5O+ 1 218.1036 -0.63
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0417 28104.6 2
  80.0495 15856.7 1
  105.0447 5005191.7 412
  106.0526 20441.5 1
  107.0604 181176.8 14
  114.066 22028 1
  134.0712 34962.8 2
  218.1035 12108445.6 999
//