ACCESSION: MSBNK-BAFG-CSL2311094831
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$SPLASH: splash10-0a6s-6920000000-1dfa58d7ef5cdc8c7215
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  42.0416 0.8 17
  56.0566 46.1 999
  57.0507 0.5 10
  57.0609 0.6 13
  58.0713 2.8 60
  70.0683 1.1 23
  71.0629 0.7 15
  72.9884 0.6 13
  83.062 0.5 10
  85.0403 0.9 19
  85.0776 0.9 19
  85.0883 0.6 13
  86.0846 1.9 41
  90.0353 3.2 69
  98.0718 2.7 58
  98.9997 2.2 47
  99.059 0.9 19
  99.0915 10.5 227
  106.067 0.7 15
  111.0782 0.6 13
  111.9996 0.6 13
  112.086 1.4 30
  112.1052 0.5 10
  115.0846 0.6 13
  117.0575 0.6 13
  118.063 0.5 10
  126.0102 21.1 457
  127.018 1 21
  128.0253 1.3 28
  131.0582 0.9 19
  132.0693 0.8 17
  133.0735 1.1 23
  138.0107 1.2 26
  139.0061 2.6 56
  140.0253 0.8 17
  141.0212 2 43
  145.0749 1.1 23
  147.0884 0.6 13
  150.0109 0.6 13
  152.0243 2.2 47
  153.0199 1.4 30
  153.0333 0.6 13
  154.0425 0.5 10
  155.0363 0.6 13
  159.093 0.7 15
  160.0854 2.6 56
  161.0949 0.6 13
  165.0217 1.9 41
  166.0189 1.3 28
  166.0305 0.7 15
  167.0372 2.2 47
  167.0534 0.5 10
  169.0525 10 216
  170.0574 0.6 13
  176.1171 0.6 13
  179.0363 5.4 117
  180.0388 1 21
  181.0522 2.6 56
  188.119 1.7 36
  189.1291 1.3 28
  190.1327 4.8 104
  193.0513 2 43
  194.0592 4 86
  195.0684 4.3 93
  196.0625 16.8 364
  207.0439 0.9 19
  208.0538 1.6 34
  209.0599 2.1 45
  210.0776 5.1 110
  212.099 0.6 13
  224.0945 15.5 335
  225.0994 3.7 80
  237.0896 4.6 99
//