ACCESSION: MSBNK-BAFG-CSL2311094822
RECORD_TITLE: Nitenpyram; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nitenpyram
CH$COMPOUND_CLASS: Pharmaceutical; Insecticide
CH$FORMULA: C₁₁H₁₅ClN₄O₂
CH$EXACT_MASS: 270.0884
CH$SMILES: CCN(Cc1ccc(Cl)nc1)\C(NC)=C\[N+]([O-])=O
CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
CH$LINK: CAS 150824-47-8
CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.386 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.0956
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-9500000000-5975a54f3bbf8a98cccf
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0348 0.4 12
  56.0554 33.3 999
  57.0483 0.5 15
  58.0686 1.2 36
  63.0434 0.4 12
  64.0349 0.5 15
  70.0677 0.4 12
  72.9867 7.5 225
  75.0245 0.4 12
  76.0189 0.6 18
  77.0395 0.6 18
  78.035 1.5 45
  85.0431 0.5 15
  89.0408 0.7 21
  90.0348 8.6 258
  91.0411 2.8 84
  92.0519 0.7 21
  98.0711 0.4 12
  98.999 8.1 243
  99.0927 1 30
  102.0341 2 60
  104.0478 0.7 21
  105.0448 0.6 18
  106.0656 1.2 36
  111.9949 1.3 39
  114.0133 0.8 24
  116.0466 1 30
  117.0554 1.2 36
  118.0516 0.9 27
  126.0093 12 360
  128.0439 0.5 15
  129.0421 0.8 24
  131.0608 1.4 42
  131.0814 0.5 15
  132.0661 1.2 36
  138.0081 2.2 66
  139.0036 0.9 27
  139.02 0.6 18
  141.0185 0.9 27
  144.0527 0.5 15
  145.0602 0.8 24
  150.0105 1.1 33
  151.0059 0.5 15
  152.0252 1.3 39
  153.0247 0.5 15
  155.0373 0.5 15
  160.0816 0.6 18
  165.0175 1.6 48
  167.0341 0.4 12
  179.0333 1.6 48
  180.0292 0.4 12
  194.0524 0.7 21
//