ACCESSION: MSBNK-BAFG-CSL2311094985
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000l-9300000000-1fd76b9963ec8d8046e5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0442 52.9 116
  44.0592 197.5 435
  45.0059 15.9 35
  65.0434 47.6 105
  66.0502 16.5 36
  70.0329 25.9 57
  75.0257 5.2 11
  76.0337 5.4 11
  77.0417 158.4 349
  78.0487 8.7 19
  79.0562 4.6 10
  81.0357 36.9 81
  88.0409 452.6 999
  89.0402 55.9 123
  91.0555 88.9 196
  94.0425 20.3 44
  102.0468 19 41
  103.0544 6.6 14
  107.0493 8.2 18
  109.0285 6.7 14
  110.0359 6.5 14
  113.0385 4.9 10
  114.0459 4.8 10
  115.0539 179.8 396
  126.0459 11.2 24
  127.0536 32.2 71
  128.0617 83.3 183
  129.0701 4.6 10
  131.0495 4.9 10
  139.0541 49.3 108
  141.0683 7 15
  150.0461 9 19
  151.0533 10.3 22
  152.0616 14.1 31
  163.0541 8 17
  164.0625 6.9 15
  165.0702 16.2 35
//