ACCESSION: MSBNK-BAFG-CSL2311094983
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$SPLASH: splash10-000i-7920000000-ada0d2c789f26ab383a4
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  42.0438 18.1 28
  44.0597 108.6 171
  65.0427 8 12
  66.051 23.1 36
  70.0329 116.3 183
  77.0419 43.5 68
  79.0562 7.2 11
  88.0418 632.3 999
  91.0556 49.5 78
  92.0633 8.5 13
  94.0428 92.7 146
  105.0341 18.6 29
  107.0493 35.5 56
  109.0279 12.5 19
  115.0539 44.5 70
  116.0704 228.8 361
  118.0414 43.3 68
  119.0493 21.8 34
  120.0567 63 99
  127.0538 10.3 16
  128.0618 29.2 46
  129.07 78.7 124
  133.0278 6.7 10
  134.0361 19.9 31
  141.0697 69.1 109
  145.0583 7.2 11
  146.0597 7.4 11
  152.0611 23.5 37
  153.0695 7.2 11
  155.0849 8.3 13
  157.0644 36.7 57
  158.0732 16.9 26
  163.0626 56.2 88
  165.07 58.7 92
  166.0767 6.6 10
  167.085 22 34
  168.0563 9.4 14
  169.065 37.3 58
  170.0725 12.2 19
  176.0614 7.8 12
  177.0689 15.1 23
  181.0645 7.9 12
  183.0807 54.6 86
  185.06 76.5 120
  185.0964 6.8 10
  186.0672 133 210
  187.0755 21.8 34
  193.0673 15.2 24
  195.0804 28.4 44
  197.0614 10.9 17
  198.0676 12.1 19
  211.0752 53.5 84
  213.0559 132.2 208
  238.087 20.6 32
  256.0975 101.2 159
//