ACCESSION: MSBNK-Eawag-EA294710
RECORD_TITLE: Pymetrozine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0910000000-f0f328e8d0b0186a5f8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0417 C5H5N+ 1 79.0417 0.25
  80.0495 C5H6N+ 1 80.0495 0.05
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0573 C6H7N+ 1 93.0573 0.42
  98.035 C3H4N3O+ 1 98.0349 0.73
  105.0448 C6H5N2+ 1 105.0447 0.34
  106.0526 C6H6N2+ 1 106.0525 0.1
  107.0603 C6H7N2+ 1 107.0604 -0.32
  111.0314 C5H5NO2+ 1 111.0315 -1.17
  112.0506 C4H6N3O+ 1 112.0505 0.11
  114.0661 C4H8N3O+ 1 114.0662 -0.86
  120.0556 C6H6N3+ 1 120.0556 -0.11
  134.0713 C7H8N3+ 1 134.0713 0.2
  148.0505 C7H6N3O+ 1 148.0505 -0.39
  218.1038 C10H12N5O+ 1 218.1036 0.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.0417 145459.7 14
  80.0495 31949.1 3
  92.0495 22347.1 2
  93.0573 24194.1 2
  98.035 18512.3 1
  105.0448 10251406.8 999
  106.0526 57763.5 5
  107.0603 313191.8 30
  111.0314 22121.3 2
  112.0506 17676.9 1
  114.0661 21042.4 2
  120.0556 18914.1 1
  134.0713 57958.6 5
  148.0505 22694.5 2
  218.1038 2075134.5 202
//