ACCESSION: MSBNK-BAFG-CSL2311094980
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-002u-9500000000-50678bfabd6479e47ea4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0445 49.7 78
  44.0598 207.2 326
  45.0061 8.2 12
  65.0435 36.5 57
  66.0512 27.5 43
  70.0332 45.1 70
  77.0419 211.3 332
  78.049 8.9 14
  79.0573 9.6 15
  81.0362 39.8 62
  88.0417 634.7 999
  89.0402 33 51
  90.0482 9 14
  91.0561 121.6 191
  94.0429 44.6 70
  102.048 10.1 15
  103.0545 8 12
  105.0344 16.8 26
  107.0496 14.6 22
  109.0285 23.9 37
  110.0363 13.9 21
  115.0541 292.4 460
  116.0696 13.2 20
  118.0414 7.6 11
  119.0502 8.1 12
  120.0559 10.6 16
  127.0542 45 70
  128.062 127.9 201
  129.0698 25.3 39
  131.05 10.9 17
  139.0545 43.5 68
  140.0598 8 12
  141.0701 33.2 52
  150.0463 6.5 10
  151.055 15.4 24
  152.0625 36.2 56
  157.0651 26 40
  164.0627 9.2 14
  165.0701 42.7 67
  168.0573 11.1 17
  176.0632 8.8 13
//