ACCESSION: MSBNK-BAFG-CSL2311094819
RECORD_TITLE: Nitenpyram; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a6r-6910000000-e5aafc65a50773140d3e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.0558 61.2 999
  57.0605 1.1 17
  58.0693 2.6 42
  58.0781 0.8 13
  70.0688 1.4 22
  71.0258 0.7 11
  71.0625 0.8 13
  83.0622 0.7 11
  85.0421 1.5 24
  85.0771 0.7 11
  86.0853 1.9 31
  90.0341 3 48
  91.0447 0.7 11
  98.0718 2.1 34
  98.9986 1.9 31
  99.0918 7.5 122
  99.1106 0.7 11
  106.0661 1.3 21
  111.0766 0.9 14
  112.0875 1.1 17
  117.05 0.8 13
  125.0022 0.9 14
  126.01 26.4 430
  127.0168 0.7 11
  128.0244 1.4 22
  133.0752 1.4 22
  138.0112 0.8 13
  139.004 5.3 86
  141.0195 3 48
  145.0753 1.4 22
  147.0888 0.6 9
  152.0254 2.8 45
  153.0215 1.6 26
  155.0332 1.1 17
  160.0866 5.1 83
  165.0228 1.9 31
  166.0207 2.3 37
  167.0362 3.1 50
  169.0515 13.2 215
  179.0358 7.8 127
  180.0381 1.4 22
  181.0518 2.3 37
  188.1154 1.9 31
  190.1317 4.6 75
  193.0513 3.6 58
  194.0344 0.8 13
  194.0541 2.1 34
  195.0672 3.9 63
  196.0623 9.9 161
  207.0402 1 16
  208.0491 1.4 22
  209.0574 2.7 44
  210.0785 3.3 53
  224.0937 13.7 223
  237.0894 2.2 35
//