ACCESSION: MSBNK-Eawag-EA294006
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-000i-9100000000-fe620ea29aa9bea28e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  66.0465 C5H6+ 1 66.0464 0.88
  70.0288 C3H4NO+ 1 70.0287 1.28
  72.0808 C4H10N+ 1 72.0808 0.75
  77.0386 C6H5+ 1 77.0386 0.04
  79.054 C6H7+ 1 79.0542 -2.36
  88.0394 C3H6NO2+ 1 88.0393 0.85
  91.0543 C7H7+ 1 91.0542 0.59
  92.062 C7H8+ 1 92.0621 -0.78
  94.0414 C6H6O+ 1 94.0413 0.89
  105.0336 C7H5O+ 1 105.0335 0.75
  105.0449 C6H5N2+ 1 105.0447 1.38
  107.0492 C7H7O+ 1 107.0491 0.46
  109.0285 C6H5O2+ 1 109.0284 1.23
  115.0544 C9H7+ 1 115.0542 1.68
  118.0414 C8H6O+ 1 118.0413 0.37
  119.0491 C8H7O+ 1 119.0491 -0.01
  120.057 C8H8O+ 1 120.057 0.28
  128.0622 C10H8+ 1 128.0621 1.08
  129.0699 C10H9+ 1 129.0699 0.41
  133.0289 C8H5O2+ 1 133.0284 3.94
  134.0363 C8H6O2+ 1 134.0362 0.89
  141.07 C11H9+ 1 141.0699 0.8
  152.0625 C12H8+ 1 152.0621 2.62
  157.065 C11H9O+ 1 157.0648 1.52
  158.0728 C11H10O+ 1 158.0726 0.85
  165.0698 C13H9+ 1 165.0699 -0.53
  167.0857 C13H11+ 1 167.0855 0.86
  169.065 C12H9O+ 1 169.0648 1.35
  170.0727 C12H10O+ 1 170.0726 0.32
  183.0805 C13H11O+ 1 183.0804 0.43
  185.0599 C12H9O2+ 1 185.0597 1.1
  186.0677 C12H10O2+ 1 186.0675 0.8
  213.0544 C13H9O3+ 1 213.0546 -0.99
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0385 38101 3
  66.0465 89248.3 7
  70.0288 336904.4 28
  72.0808 17695.4 1
  77.0386 103619.5 8
  79.054 45073.4 3
  88.0394 12012609.7 999
  91.0543 127805.6 10
  92.062 33171.9 2
  94.0414 224993.1 18
  105.0336 80896.1 6
  105.0449 62412.7 5
  107.0492 148790.4 12
  109.0285 39990.2 3
  115.0544 116257.5 9
  118.0414 115011.6 9
  119.0491 36552.1 3
  120.057 171628.6 14
  128.0622 48227.4 4
  129.0699 269490.2 22
  133.0289 20946.5 1
  134.0363 45309.7 3
  141.07 304910.2 25
  152.0625 60107.4 4
  157.065 97833.2 8
  158.0728 57461.8 4
  165.0698 84899.3 7
  167.0857 24153 2
  169.065 64290.2 5
  170.0727 24792.2 2
  183.0805 24634.9 2
  185.0599 97791.2 8
  186.0677 281323.1 23
  213.0544 136604.5 11
//