ACCESSION: MSBNK-Eawag-EQ01128508
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11285

CH$NAME: Nitenpyram
CH$NAME: N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N`-methyl-2-nitroethene-1,1-diamine
CH$NAME: 1-N`-[(6-chloropyridin-3-yl)methyl]-1-N`-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅ClN₄O₂
CH$EXACT_MASS: 270.0884
CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)C(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3
CH$LINK: CAS 150824-47-8
CH$LINK: PUBCHEM CID:86457
CH$LINK: INCHIKEY CFRPSFYHXJZSBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77972

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298
AC$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 2.582 min

MS$FOCUSED_ION: BASE_PEAK 271.0955
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0956
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4i-9000000000-c530344fe2cabe4275bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0292 C2H3N2+ 1 55.0291 1.97
  56.0495 C3H6N+ 1 56.0495 0.05
  57.0448 C2H5N2+ 1 57.0447 1.1
  58.0652 C3H8N+ 1 58.0651 0.9
  63.0229 C5H3+ 1 63.0229 0.14
  64.0181 C4H2N+ 1 64.0182 -0.68
  72.984 C3H2Cl+ 1 72.984 0.47
  78.0341 C5H4N+ 1 78.0338 4.07
  90.0336 C6H4N+ 1 90.0338 -2.51
  91.0418 C6H5N+ 1 91.0417 2
  98.9998 C5H4Cl+ 1 98.9996 1.84
  102.0337 C7H4N+ 1 102.0338 -0.83
  126.0104 C6H5ClN+ 2 126.0105 -0.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0292 736397.9 18
  56.0495 40720872 999
  57.0448 585826.5 14
  58.0652 1647697.6 40
  63.0229 2216673.8 54
  64.0181 539522.3 13
  72.984 7935829 194
  78.0341 812504.7 19
  90.0336 2151526.5 52
  91.0418 1022209 25
  98.9998 3321701.5 81
  102.0337 796542.7 19
  126.0104 1065295.4 26
//