ACCESSION: MSBNK-BAFG-CSL2311094987
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-000l-7900000000-f66ceb847f3fe419fd44
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0444 28.7 44
  44.0594 183.1 284
  65.0429 15.8 24
  66.051 38.3 59
  70.0325 128.1 198
  77.0414 107.2 166
  79.0568 14 21
  88.0413 643.7 999
  91.0554 88.8 137
  92.0629 14.3 22
  94.0422 110.1 170
  105.0331 38.1 59
  107.0486 50.6 78
  109.0278 23.3 36
  110.0358 6.8 10
  115.0536 111 172
  116.0701 140.8 218
  118.0412 54.4 84
  119.0485 20.3 31
  120.056 65.3 101
  127.0531 21.9 33
  128.0612 72.1 111
  129.069 148.9 231
  131.0488 8.3 12
  134.0357 21.2 32
  139.0535 10 15
  141.0691 142.9 221
  142.0765 8.7 13
  145.0568 7.2 11
  151.0535 9.2 14
  152.0614 42.2 65
  153.0688 10.5 16
  155.0837 8.1 12
  157.064 62.6 97
  158.0717 33.2 51
  163.0619 8.7 13
  165.0687 83.4 129
  166.076 10.1 15
  167.0832 11.9 18
  168.057 14.8 22
  169.0644 32.3 50
  170.0722 12 18
  176.0615 16.3 25
  177.0693 12.2 18
  181.0647 12.1 18
  183.08 17.8 27
  185.0594 53.4 82
  186.0664 165.2 256
  195.0811 6.8 10
  197.0582 12.2 18
  198.0654 6.6 10
  213.0538 67.3 104
//