ACCESSION: MSBNK-BAFG-CSL2311094974
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002r-9600000000-1e2e92eac27b24f1ce13
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  42.0446 44.8 70
  44.0596 197.4 310
  65.0431 27.1 42
  66.0505 31.9 50
  70.0325 62.2 97
  77.0416 226.2 355
  78.0487 7.1 11
  79.0564 12.8 20
  81.036 29 45
  88.0415 635.5 999
  89.0395 20 31
  90.0477 10.1 15
  91.0557 118.4 186
  92.0629 6.9 10
  94.0425 61.2 96
  102.046 6.8 10
  103.0546 6.8 10
  105.0333 28.1 44
  107.049 21.4 33
  109.0284 34.7 54
  110.0359 14.1 22
  115.0541 249.3 391
  116.0698 34.1 53
  118.0411 20.7 32
  119.0485 12 18
  120.0564 19.7 30
  127.0541 47 73
  128.0616 137.6 216
  129.069 51.9 81
  131.0487 12.3 19
  139.0535 28.4 44
  140.0587 8.8 13
  141.0696 55.1 86
  151.0538 15.8 24
  152.0613 40.7 63
  153.069 7.5 11
  157.0638 42.1 66
  158.072 10.6 16
  164.0615 7.3 11
  165.0694 53.1 83
  168.0567 17.7 27
  169.0652 8.9 13
  176.0617 13 20
  181.0652 8.2 12
  186.0667 16.3 25
  197.0588 7.1 11
//