ACCESSION: MSBNK-BAFG-CSL2311094830
RECORD_TITLE: Nitenpyram; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ab9-9100000000-717a94ebcdb7cdb1de31
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  48.9916 0.4 18
  56.0555 21.7 999
  57.0498 0.5 23
  63.0523 0.5 23
  64.0342 0.7 32
  65.0439 0.9 41
  72.9868 14.3 658
  73.0271 0.4 18
  75.0259 1.3 59
  76.02 0.8 36
  77.0405 0.9 41
  78.0361 1.6 73
  89.0388 0.5 23
  90.0345 5.3 243
  91.0423 2.1 96
  91.057 0.4 18
  92.0514 0.7 32
  98.9992 7.2 331
  102.0335 1.4 64
  104.0484 0.8 36
  111.9916 0.5 23
  116.047 0.8 36
  117.0443 0.6 27
  117.0555 0.6 27
  118.0509 0.5 23
  118.0622 0.5 23
  126.0102 3 138
  129.0421 0.5 23
  131.0599 0.9 41
  139.0036 0.4 18
  144.0536 0.4 18
//