ACCESSION: MSBNK-BAFG-CSL2311094979
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 120 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$NAME: Fenoxycarb
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C₁₇H₁₉NO₄
CH$EXACT_MASS: 301.1314
CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
CH$LINK: CAS 72490-01-8
CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 13.067 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
MS$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$SPLASH: splash10-00mx-9300000000-f7e3afbad24a5b377833
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.0371 2.5 16
  42.0443 46.6 307
  43.0505 3.8 25
  44.0594 151.2 999
  45.006 20.7 136
  65.0435 47.7 315
  66.0505 9.5 62
  70.0326 14 92
  74.0178 9.3 61
  75.0261 8.5 56
  76.0335 7.5 49
  77.0418 101.2 668
  78.0481 8.4 55
  79.0565 2 13
  81.0359 19.1 126
  86.0171 2.7 17
  87.0245 6.1 40
  88.0411 114.4 755
  89.0401 57.6 380
  91.0556 49 323
  94.0425 8.8 58
  98.0152 2.1 13
  101.0387 3.3 21
  102.0467 20.4 134
  103.0545 2.7 17
  107.0482 2.3 15
  110.0366 1.8 11
  113.038 8.3 54
  114.0464 3.9 25
  115.0542 77.6 512
  126.0458 8 52
  127.0536 18.3 120
  128.0619 39.2 259
  131.0495 1.9 12
  138.0468 2.8 18
  139.0533 29.7 196
  150.0454 7.5 49
  151.0539 6.4 42
  152.0615 5.2 34
  163.0528 7.6 50
  164.0615 4.3 28
  165.0692 4.4 29
//