ACCESSION: MSBNK-Eawag-EA294013
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-000i-9200000000-a8fdf8ea1ff6a308ba4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.31
  65.0385 C5H5+ 1 65.0386 -0.56
  66.0464 C5H6+ 1 66.0464 0.13
  70.0287 C3H4NO+ 1 70.0287 -0.15
  72.0807 C4H10N+ 1 72.0808 -0.36
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0541 C6H7+ 1 79.0542 -1.22
  81.0334 C5H5O+ 1 81.0335 -1.5
  88.0393 C3H6NO2+ 1 88.0393 -0.4
  91.0542 C7H7+ 1 91.0542 -0.07
  92.0623 C7H8+ 1 92.0621 2.48
  94.0413 C6H6O+ 1 94.0413 -0.28
  95.0489 C6H7O+ 1 95.0491 -2.54
  105.0335 C7H5O+ 1 105.0335 -0.11
  105.0446 C6H5N2+ 1 105.0447 -0.9
  107.0491 C7H7O+ 1 107.0491 -0.29
  109.0283 C6H5O2+ 1 109.0284 -0.7
  115.0542 C9H7+ 1 115.0542 -0.41
  116.0708 C5H10NO2+ 1 116.0706 1.25
  118.0413 C8H6O+ 1 118.0413 -0.14
  119.0489 C8H7O+ 1 119.0491 -1.94
  120.0569 C8H8O+ 1 120.057 -0.64
  128.062 C10H8+ 1 128.0621 -0.56
  129.0698 C10H9+ 1 129.0699 -0.52
  131.049 C9H7O+ 1 131.0491 -1
  134.0361 C8H6O2+ 1 134.0362 -1.2
  139.0542 C11H7+ 1 139.0542 -0.12
  141.0698 C11H9+ 1 141.0699 -0.69
  152.0621 C12H8+ 1 152.0621 0.58
  155.0601 C10H7N2+ 1 155.0604 -1.45
  157.0647 C11H9O+ 1 157.0648 -0.65
  158.0725 C11H10O+ 1 158.0726 -0.86
  165.0698 C13H9+ 1 165.0699 -0.22
  166.0774 C13H10+ 1 166.0777 -1.82
  168.0569 C12H8O+ 1 168.057 -0.16
  169.0644 C12H9O+ 1 169.0648 -2.43
  176.062 C14H8+ 1 176.0621 -0.12
  181.065 C13H9O+ 1 181.0648 0.99
  185.0594 C12H9O2+ 1 185.0597 -1.65
  186.0673 C12H10O2+ 1 186.0675 -1.19
  197.0595 C13H9O2+ 1 197.0597 -0.94
  213.0548 C13H9O3+ 1 213.0546 0.98
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 8733.8 2
  65.0385 18190.5 5
  66.0464 30139.3 9
  70.0287 126676.6 39
  72.0807 8946.1 2
  77.0386 84411.5 26
  79.0541 23609.3 7
  81.0334 9872.5 3
  88.0393 3171688.6 999
  91.0542 81954.9 25
  92.0623 10767.8 3
  94.0413 91161.1 28
  95.0489 10143.7 3
  105.0335 46228.4 14
  105.0446 42561.7 13
  107.0491 38714.3 12
  109.0283 40212.1 12
  115.0542 138208.4 43
  116.0708 5556.6 1
  118.0413 35085.8 11
  119.0489 15409.3 4
  120.0569 39333.1 12
  128.062 63051.2 19
  129.0698 93056.5 29
  131.049 8163.6 2
  134.0361 12271.1 3
  139.0542 6607.9 2
  141.0698 120715.2 38
  152.0621 25573.1 8
  155.0601 25995.9 8
  157.0647 55125.6 17
  158.0725 24650.8 7
  165.0698 38076 11
  166.0774 4981.3 1
  168.0569 20011.1 6
  169.0644 10406.5 3
  176.062 13745.2 4
  181.065 6867.3 2
  185.0594 11850.8 3
  186.0673 59830.8 18
  197.0595 6348.8 1
  213.0548 9349.6 2
//