ACCESSION: MSBNK-BAFG-CSL2311094976
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-002u-9800000000-acdb95b3b6c7013585a5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  42.0445 39.6 67
  44.0597 186.3 319
  65.0434 22.4 38
  66.0508 35.6 61
  70.0329 92.4 158
  77.0418 190.2 326
  78.0493 6.4 10
  79.0566 16.7 28
  81.0356 16.1 27
  88.0418 582.6 999
  89.0398 10.4 17
  90.0477 6.7 11
  91.0557 118.1 202
  92.0639 11.8 20
  94.0426 83.4 143
  103.0544 6.3 10
  105.034 42.2 72
  107.0492 35.9 61
  109.0285 38.5 66
  110.0359 12 20
  115.0542 206 353
  116.0706 78.2 134
  118.041 40.2 68
  119.0488 17.9 30
  120.0564 35.7 61
  121.028 6.5 11
  127.0539 41.1 70
  128.0617 118.4 203
  129.0696 95.4 163
  131.049 12.1 20
  134.0355 9.2 15
  139.0535 18.8 32
  140.0587 7.4 12
  141.0697 105.6 181
  151.0541 11.8 20
  152.062 45.8 78
  153.07 8.7 14
  155.0599 6.1 10
  157.0653 58.3 99
  158.0726 26.9 46
  165.0701 72.5 124
  166.0761 8 13
  168.0575 19.5 33
  169.0638 17.9 30
  170.0737 6.3 10
  176.0614 17 29
  181.0653 11.3 19
  185.0608 15.8 27
  186.0678 63.9 109
  197.0598 12.2 20
  213.0548 8.2 14
//