ACCESSION: MSBNK-BAFG-CSL2311094989
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-000l-9300000000-85a508242ce2c35f78c9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0444 45.2 164
  43.0516 3.7 13
  44.0596 156.6 568
  45.0066 17.8 64
  65.0437 48.3 175
  66.0509 12.5 45
  70.0333 20.2 73
  74.018 6.6 23
  75.0259 6 21
  76.034 6.4 23
  77.042 120.4 437
  78.0488 8.7 31
  81.0362 27.6 100
  87.0242 5.5 19
  88.0413 275 999
  89.0404 64.3 233
  91.0561 68.7 249
  94.043 14.5 52
  101.0404 3.5 12
  102.0467 21.3 77
  103.054 4.7 17
  107.0494 3.7 13
  110.0355 3.4 12
  113.0389 7.5 27
  114.0471 3 10
  115.0544 124.8 453
  126.0467 8.7 31
  127.0548 26.7 96
  128.0621 60.1 218
  131.0499 2.9 10
  139.0545 43.1 156
  141.0694 3.5 12
  150.0465 8.9 32
  151.054 8 29
  152.0626 8.7 31
  163.0538 8 29
  164.0633 5.7 20
  165.0694 8.8 31
//