ACCESSION: MSBNK-Athens_Univ-AU258802
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.617 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$FOCUSED_ION: BASE_PEAK 317.1647
MS$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$SPLASH: splash10-0a4i-0190000000-1a5b0123aa6e4ee37885
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0699 C5H10NO2+ 1 116.0706 -5.69
  120.0553 C8H8O+ 1 120.057 -13.62
  163.0613 C9H9NO2+ 1 163.0628 -8.86
  164.0647 C8[13]CH9NO2+ 1 164.0667 -12.08
  183.0794 C13H11O+ 1 183.0804 -5.92
  185.0583 C12H9O2+ 1 185.0597 -7.45
  185.0948 C13H13O+ 1 185.0961 -6.76
  186.0658 C12H10O2+ 1 186.0675 -9.53
  187.0735 C12H11O2+ 1 187.0754 -10.15
  188.0776 C11[13]CH11O2+ 1 188.0793 -8.86
  195.0799 C14H11O+ 1 195.0804 -2.59
  211.0746 C14H11O2+ 1 211.0754 -3.51
  212.0783 C13[13]CH11O2+ 1 212.0793 -4.48
  213.0533 C13H9O3+ 2 213.0546 -6.22
  213.0899 C14H13O2+ 1 213.091 -5.13
  214.0564 C12[13]CH9O3+ 1 214.0585 -10.06
  214.0932 C13[13]CH13O2+ 1 214.0949 -7.87
  230.1166 C14H16NO2+ 1 230.1176 -4.32
  238.0854 C15H12NO2+ 1 238.0863 -3.55
  256.0966 C15H14NO3+ 1 256.0968 -1.05
  257.0995 C14[13]CH14NO3+ 1 257.1007 -4.63
  258.1018 C13[13]C2H14NO3+ 1 258.1041 -8.82
  302.1382 C17H20NO4+ 1 302.1387 -1.74
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  116.0699 10160 54
  120.0553 1064 5
  163.0613 9320 49
  164.0647 1252 6
  183.0794 4108 21
  185.0583 4020 21
  185.0948 2684 14
  186.0658 4400 23
  187.0735 4864 26
  188.0776 944 5
  195.0799 3408 18
  211.0746 14252 76
  212.0783 2836 15
  213.0533 10492 56
  213.0899 9096 48
  214.0564 1696 9
  214.0932 1328 7
  230.1166 2124 11
  238.0854 2844 15
  256.0966 186668 999
  257.0995 33400 178
  258.1018 3100 16
  302.1382 2004 10
//