ACCESSION: MSBNK-Eawag-EA294010
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2940

CH$NAME: Fenoxycarb
CH$NAME: N-[2-(4-phenoxyphenoxy)ethyl]carbamic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₄
CH$EXACT_MASS: 301.1314
CH$SMILES: O=C(OCC)NCCOc2ccc(Oc1ccccc1)cc2
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$LINK: CHEBI 5009
CH$LINK: KEGG C11078
CH$LINK: PUBCHEM CID:51605
CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46739
CH$LINK: COMPTOX DTXSID7032393

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 302.1394
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-9100000000-455f447e9ee2639cb45f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0464 C5H6+ 1 66.0464 -0.18
  70.0288 C3H4NO+ 1 70.0287 0.57
  72.0808 C4H10N+ 1 72.0808 0.34
  88.0393 C3H6NO2+ 1 88.0393 0.29
  91.0543 C7H7+ 1 91.0542 1.03
  94.0413 C6H6O+ 1 94.0413 0.04
  107.049 C7H7O+ 1 107.0491 -1.32
  116.0706 C5H10NO2+ 1 116.0706 0.3
  118.0414 C8H6O+ 1 118.0413 0.37
  119.0492 C8H7O+ 1 119.0491 0.33
  119.073 C8H9N+ 1 119.073 0.25
  120.0569 C8H8O+ 1 120.057 -0.64
  129.0695 C10H9+ 1 129.0699 -2.61
  141.0699 C11H9+ 1 141.0699 0.17
  146.0599 C9H8NO+ 1 146.06 -0.69
  163.0628 C9H9NO2+ 1 163.0628 0.12
  165.0697 C13H9+ 1 165.0699 -1.01
  167.0856 C13H11+ 1 167.0855 0.2
  169.065 C12H9O+ 1 169.0648 1.23
  183.0805 C13H11O+ 1 183.0804 0.16
  185.0597 C12H9O2+ 1 185.0597 -0.14
  185.0961 C13H13O+ 1 185.0961 0.32
  186.0675 C12H10O2+ 1 186.0675 -0.01
  187.0754 C12H11O2+ 1 187.0754 0.29
  195.0805 C14H11O+ 1 195.0804 0.45
  198.0673 C13H10O2+ 1 198.0675 -1.12
  211.0754 C14H11O2+ 1 211.0754 0.16
  213.0546 C13H9O3+ 1 213.0546 0
  213.0911 C14H13O2+ 1 213.091 0.35
  238.0869 C15H12NO2+ 1 238.0863 2.83
  256.0969 C15H14NO3+ 1 256.0968 0.12
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  66.0464 33102.7 2
  70.0288 212916.5 15
  72.0808 32020.8 2
  88.0393 14120429.1 999
  91.0543 18385.4 1
  94.0413 151913.4 10
  107.049 20566.7 1
  116.0706 1477597.7 104
  118.0414 43435.4 3
  119.0492 27992.1 1
  119.073 24938.6 1
  120.0569 101857.9 7
  129.0695 14331.3 1
  141.0699 21492 1
  146.0599 19194.6 1
  163.0628 183975.1 13
  165.0697 22620.9 1
  167.0856 39452.8 2
  169.065 40698.6 2
  183.0805 132515.6 9
  185.0597 157954.1 11
  185.0961 42177.9 2
  186.0675 139525.7 9
  187.0754 84779.1 5
  195.0805 58311.7 4
  198.0673 26049.6 1
  211.0754 196512.8 13
  213.0546 299693.2 21
  213.0911 85883.2 6
  238.0869 42482.9 3
  256.0969 686583.6 48
//