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MassBank Record: MSBNK-Athens_Univ-AU258806

Fenoxycarb; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.5 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU258806
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.5 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2588

CH$NAME: Fenoxycarb
CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19NO4
CH$EXACT_MASS: 301.1314081
CH$SMILES: CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1
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 79127-80-3
CH$LINK: CHEBI 5009
CH$LINK: KEGG C11078
CH$LINK: PUBCHEM CID:51605
CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46739
CH$LINK: COMPTOX DTXSID7032393

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.636 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 317.1643
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-9120000000-fb5e7ce6ef50a972a629
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0283 C3H4NO+ 1 70.0287 -6.99
  88.0393 C3H6NO2+ 1 88.0393 0.45
  89.0426 C2[13]CH6NO2+ 1 89.0432 -6.42
  94.0419 C6H6O+ 1 94.0413 6.25
  116.0711 C5H10NO2+ 1 116.0706 4.6
  120.0563 C8H8O+ 1 120.057 -5.17
  147.1164 C11H15+ 1 147.1168 -2.69
  163.0622 C9H9NO2+ 1 163.0628 -3.78
  183.0798 C13H11O+ 1 183.0804 -3.33
  185.0595 C12H9O2+ 1 185.0597 -0.98
  186.0666 C12H10O2+ 1 186.0675 -5.26
  187.0743 C12H11O2+ 1 187.0754 -5.47
  195.08 C14H11O+ 1 195.0804 -2.5
  211.0746 C14H11O2+ 1 211.0754 -3.71
  213.0542 C13H9O3+ 2 213.0546 -2.08
  213.0903 C14H13O2+ 1 213.091 -3.15
  214.0577 C12[13]CH9O3+ 1 214.0585 -3.74
  256.097 C15H14NO3+ 1 256.0968 0.78
  257.1001 C14[13]CH14NO3+ 1 257.1007 -2.48
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0283 16056 31
  88.0393 511420 999
  89.0426 14568 28
  94.0419 2772 5
  116.0711 31856 62
  120.0563 3004 5
  147.1164 4552 8
  163.0622 9776 19
  183.0798 5044 9
  185.0595 7820 15
  186.0666 10600 20
  187.0743 4604 8
  195.08 2716 5
  211.0746 10596 20
  213.0542 14820 28
  213.0903 5360 10
  214.0577 3244 6
  256.097 80712 157
  257.1001 14172 27
//

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