ACCESSION: MSBNK-BAFG-CSL2311094975
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000i-5910000000-8c1f295cadd1abffa973
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  42.0447 20.9 35
  44.0594 158.6 272
  65.0429 8.3 14
  66.051 29.7 50
  70.0328 180 308
  77.0414 38.6 66
  79.057 6.7 11
  88.0416 582.4 999
  91.0553 56.6 97
  92.0632 10.5 18
  94.0425 171.5 294
  105.033 18.8 32
  107.0492 55.8 95
  109.0275 9.5 16
  115.0534 32.2 55
  116.07 370.4 635
  118.0414 67.5 115
  119.0488 24 41
  119.0694 5.9 10
  120.0562 110 188
  121.0283 7 12
  127.0534 7.1 12
  128.0608 22.3 38
  129.0693 127.4 218
  133.028 9.8 16
  134.0361 34.6 59
  141.0694 111.5 191
  142.0769 8.5 14
  145.0591 8 13
  146.0592 9.7 16
  152.0614 25.1 43
  153.069 7.4 12
  155.0843 12 20
  157.0644 45 77
  158.0715 15.9 27
  163.0623 77.6 133
  165.0691 83.9 143
  166.076 8.9 15
  167.085 32.8 56
  168.0548 8 13
  169.0634 60 102
  170.0717 16.2 27
  176.0627 7 12
  177.0694 23.8 40
  181.0629 10.5 18
  183.0797 75.6 129
  185.0592 138.2 237
  186.0666 242.3 415
  187.0749 20.8 35
  193.0655 24.8 42
  195.0796 34.3 58
  197.0622 10.5 18
  198.0669 17.3 29
  211.0742 37.5 64
  213.0543 268.2 460
  238.0862 20.7 35
  256.0962 54.1 92
//