ACCESSION: MSBNK-Athens_Univ-AU258801
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.646 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$FOCUSED_ION: BASE_PEAK 302.1386
MS$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$SPLASH: splash10-0udi-0029000000-b5458223caeaadc7909c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0698 C5H10NO2+ 1 116.0706 -6.62
  117.0723 C9H9+ 1 117.0699 20.84
  230.1169 C14H16NO2+ 1 230.1176 -2.97
  256.0965 C15H14NO3+ 1 256.0968 -1.3
  257.0994 C14[13]CH14NO3+ 1 257.1007 -5.31
  258.1022 C13[13]C2H14NO3+ 1 258.1041 -7.29
  302.1392 C17H20NO4+ 1 302.1387 1.83
  303.1418 C16[13]CH20NO4+ 1 303.1426 -2.55
  304.1439 C15[13]C2H20NO4+ 1 304.1459 -6.57
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  116.0698 33660 58
  117.0723 3144 5
  230.1169 3672 6
  256.0965 179468 310
  257.0994 26700 46
  258.1022 2896 5
  302.1392 576684 999
  303.1418 91704 158
  304.1439 8972 15
//