ACCESSION: MSBNK-Eawag-EQ01128507
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-681896d81032b11ac77e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.1
  56.0495 C3H6N+ 1 56.0495 0.52
  57.0448 C2H5N2+ 1 57.0447 0.63
  58.0286 C2H4NO+ 1 58.0287 -2.17
  58.0652 C3H8N+ 1 58.0651 0.64
  63.0229 C5H3+ 1 63.0229 0.32
  71.0601 C3H7N2+ 1 71.0604 -3.25
  72.984 C3H2Cl+ 1 72.984 1.1
  78.0338 C5H4N+ 1 78.0338 -0.63
  90.0338 C6H4N+ 1 90.0338 0.12
  91.0419 C6H5N+ 1 91.0417 2.42
  98.9997 C5H4Cl+ 1 98.9996 0.83
  102.0335 C7H4N+ 1 102.0338 -3.44
  104.0493 C7H6N+ 1 104.0495 -1.58
  126.0104 C6H5ClN+ 2 126.0105 -0.91
  138.0108 C7H5ClN+ 1 138.0105 2.29
  139.0056 C6H4ClN2+ 2 139.0058 -0.76
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0291 711968.6 10
  56.0495 65945124 999
  57.0448 1353056.2 20
  58.0286 491844.9 7
  58.0652 2685721.2 40
  63.0229 1454778.6 22
  71.0601 549027.8 8
  72.984 2953431.8 44
  78.0338 430698.8 6
  90.0338 4329208.5 65
  91.0419 1400989.4 21
  98.9997 4982415.5 75
  102.0335 589415.6 8
  104.0493 544422.6 8
  126.0104 5700512.5 86
  138.0108 1220919.6 18
  139.0056 723054.3 10
//