ACCESSION: MSBNK-Eawag-EQ01128552
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0l6r-1690000000-c8e9c443c856d2008094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0095 C2HN2O- 1 69.0094 0.45
  85.041 C3H5N2O- 2 85.0407 3.12
  101.0357 C3H5N2O2- 2 101.0357 0.17
  111.9961 C5H3ClN- 1 111.996 1.25
  183.0334 C8H8ClN2O- 2 183.0331 2.04
  191.0259 C9H6ClN3- 1 191.0256 1.56
  192.0339 C9H7ClN3- 2 192.0334 2.56
  193.0422 C11H10ClO- 2 193.0426 -1.97
  206.0493 C10H9ClN3- 1 206.049 1.01
  220.0645 C11H11ClN3- 1 220.0647 -1.07
  221.0238 C9H6ClN4O- 1 221.0236 0.87
  222.0805 C11H13ClN3- 1 222.0803 0.8
  251.0707 C11H12ClN4O- 1 251.0705 0.94
  269.0814 C11H14ClN4O2- 1 269.0811 1.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0095 47019.9 167
  85.041 52242.1 185
  101.0357 279075 991
  111.9961 71988.3 255
  183.0334 32122.5 114
  191.0259 58155.5 206
  192.0339 39566.1 140
  193.0422 47452.2 168
  206.0493 167616.2 595
  220.0645 56287.2 199
  221.0238 76212.5 270
  222.0805 153534.7 545
  251.0707 46020.1 163
  269.0814 281265.5 999
//