ACCESSION: MSBNK-Eawag-EQ01128506
RECORD_TITLE: Nitenpyram; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-ed323f5fca7fedcc6a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.39
  57.0448 C2H5N2+ 1 57.0447 0.9
  57.0572 C3H7N+ 1 57.0573 -2.16
  58.0651 C3H8N+ 1 58.0651 0.11
  70.0652 C4H8N+ 1 70.0651 1.6
  71.0603 C3H7N2+ 1 71.0604 -0.68
  90.0339 C6H4N+ 1 90.0338 1.22
  98.0711 C4H8N3+ 1 98.0713 -2.09
  126.0106 C6H5ClN+ 2 126.0105 0.48
  133.076 C8H9N2+ 1 133.076 -0.03
  138.0106 C7H5ClN+ 2 138.0105 0.41
  139.0056 C6H4ClN2+ 2 139.0058 -0.87
  141.0217 C6H6ClN2+ 1 141.0214 2.43
  153.0215 C7H6ClN2+ 2 153.0214 0.71
  160.0867 C9H10N3+ 1 160.0869 -1.47
  169.0527 C8H10ClN2+ 2 169.0527 0.23
  179.0373 C9H8ClN2+ 1 179.0371 1.58
  193.053 C10H10ClN2+ 1 193.0527 1.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 61866176 999
  57.0448 1105324.9 17
  57.0572 545868.2 8
  58.0651 3100455 50
  70.0652 650875.4 10
  71.0603 468623.6 7
  90.0339 2020902.6 32
  98.0711 703299.2 11
  126.0106 8221903.5 132
  133.076 547124.2 8
  138.0106 548398.4 8
  139.0056 446180 7
  141.0217 1313172.6 21
  153.0215 570272.6 9
  160.0867 962944.7 15
  169.0527 1324404.4 21
  179.0373 1077000.9 17
  193.053 725462.5 11
//