ACCESSION: MSBNK-BAFG-CSL2311094981
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-002u-9400000000-2a2ac10ddfd1462e4c3c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0441 49.3 84
  44.0596 210.7 359
  45.0065 12.1 20
  65.0435 41.2 70
  66.0509 20.8 35
  70.0329 32.7 55
  77.0418 187.2 319
  78.0498 9.5 16
  81.0359 39.5 67
  88.0414 586 999
  89.0403 44.5 75
  91.0558 103.3 176
  94.0424 29.7 50
  102.0469 14.6 24
  103.0543 7.3 12
  105.0345 7.2 12
  107.0486 10.6 18
  109.0284 12.8 21
  110.0363 8.9 15
  115.0541 240.1 409
  126.046 9.3 15
  127.0544 38.9 66
  128.0618 109 185
  129.0697 12 20
  131.0485 7.8 13
  139.0543 45.3 77
  140.0594 6.7 11
  141.07 15.4 26
  150.0474 9.5 16
  151.0538 11.4 19
  152.0621 21.9 37
  157.0646 12.2 20
  163.0537 7.3 12
  164.0626 6.1 10
  165.0704 27.9 47
  168.0564 6 10
//