ACCESSION: MSBNK-Eawag-EQ01128551
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 15%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$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 2.550 min

MS$FOCUSED_ION: BASE_PEAK 269.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0811
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$SPLASH: splash10-014i-0090000000-807f06a2dc2c4c8edf1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0357 C3H5N2O2- 2 101.0357 0.24
  192.0334 C9H7ClN3- 1 192.0334 -0.22
  206.0488 C10H9ClN3- 1 206.049 -1.14
  207.0205 C9H6ClN3O- 1 207.0205 -0.15
  220.0649 C11H11ClN3- 1 220.0647 1.08
  222.0802 C11H13ClN3- 1 222.0803 -0.71
  251.0704 C11H12ClN4O- 1 251.0705 -0.45
  269.0812 C11H14ClN4O2- 1 269.0811 0.47
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  101.0357 607785.9 63
  192.0334 35984.8 3
  206.0488 344365.2 35
  207.0205 47283.9 4
  220.0649 50456.4 5
  222.0802 726246.9 75
  251.0704 324222.4 33
  269.0812 9603530 999
//