ACCESSION: MSBNK-BAFG-CSL2311094818
RECORD_TITLE: Nitenpyram; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-052b-5930000000-09355dc72abbf11c6ff8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  42.0453 0.9 16
  56.0562 49.1 885
  57.0631 0.9 16
  58.0688 6 108
  70.0708 1.6 28
  71.031 1.1 19
  71.0643 0.6 10
  83.0616 1.2 21
  85.0417 3.3 59
  85.0797 2.1 37
  85.0894 1.9 34
  86.0858 7.9 142
  90.0353 0.8 14
  98.0725 2.9 52
  99.0013 0.6 10
  99.0558 1.1 19
  99.0712 0.7 12
  99.093 33.9 611
  106.0652 0.8 14
  111.0781 1 18
  112.0873 2.6 46
  114.103 1.2 21
  115.0874 1.7 30
  126.0108 21.1 380
  127.0185 0.9 16
  128.0253 2.3 41
  129.0894 1.5 27
  130.0983 1.2 21
  133.076 0.7 12
  139.0051 2.6 46
  140.0132 0.6 10
  141.023 2.2 39
  146.0858 0.8 14
  147.0897 0.9 16
  152.0255 2.4 43
  153.0278 3.3 59
  154.0418 0.6 10
  155.0382 0.9 16
  159.0901 0.6 10
  160.0883 4.4 79
  161.0975 1.1 19
  165.0233 1.4 25
  166.0146 1.2 21
  166.0287 3.8 68
  167.038 4.2 75
  169.0519 20.3 366
  170.0606 1 18
  176.1159 1.2 21
  179.0378 3.7 66
  180.0357 1.2 21
  181.0514 5.4 97
  188.1179 5 90
  189.1246 3.6 64
  190.1329 14.2 256
  193.0514 2.3 41
  194.0594 10.5 189
  195.0681 9.4 169
  196.0636 55.4 999
  196.1078 0.6 10
  208.0503 0.8 14
  208.062 0.7 12
  209.0579 3.5 63
  210.0793 17.5 315
  224.095 38.1 687
  225.1015 8.7 156
  237.0894 14.5 261
//