ACCESSION: MSBNK-Eawag-EA294004
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-9100000000-ffbda775c156e63c9581
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0464 C5H6+ 1 66.0464 -0.18
  70.0287 C3H4NO+ 1 70.0287 -0.15
  72.0807 C4H10N+ 1 72.0808 -1.05
  88.0392 C3H6NO2+ 1 88.0393 -0.62
  91.0543 C7H7+ 1 91.0542 0.48
  94.0413 C6H6O+ 1 94.0413 -0.6
  107.0489 C7H7O+ 1 107.0491 -1.97
  116.0706 C5H10NO2+ 1 116.0706 -0.22
  118.0416 C8H6O+ 1 118.0413 2.23
  118.0649 C8H8N+ 1 118.0651 -2.25
  119.0492 C8H7O+ 1 119.0491 0.41
  119.0728 C8H9N+ 1 119.073 -1.35
  120.057 C8H8O+ 1 120.057 0.36
  129.0703 C10H9+ 1 129.0699 3.36
  134.0357 C8H6O2+ 1 134.0362 -4.33
  141.0694 C11H9+ 1 141.0699 -3.45
  146.0595 C9H8NO+ 1 146.06 -3.63
  163.0628 C9H9NO2+ 1 163.0628 0.31
  167.0851 C13H11+ 1 167.0855 -2.67
  169.065 C12H9O+ 1 169.0648 1.47
  183.0804 C13H11O+ 1 183.0804 -0.06
  185.0596 C12H9O2+ 1 185.0597 -0.84
  185.0965 C13H13O+ 1 185.0961 1.99
  186.0673 C12H10O2+ 1 186.0675 -1.19
  187.0753 C12H11O2+ 1 187.0754 -0.46
  195.0804 C14H11O+ 1 195.0804 -0.06
  211.0752 C14H11O2+ 1 211.0754 -0.55
  213.0545 C13H9O3+ 1 213.0546 -0.66
  213.0909 C14H13O2+ 1 213.091 -0.45
  238.0865 C15H12NO2+ 1 238.0863 0.99
  256.0967 C15H14NO3+ 1 256.0968 -0.55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  66.0464 84405.1 3
  70.0287 379323.1 16
  72.0807 57623.9 2
  88.0392 23599226 999
  91.0543 39228.6 1
  94.0413 255704.1 10
  107.0489 42974 1
  116.0706 2620022.4 110
  118.0416 65705.2 2
  118.0649 27011.7 1
  119.0492 84509.7 3
  119.0728 38970.3 1
  120.057 199351.5 8
  129.0703 29568.7 1
  134.0357 27778.3 1
  141.0694 41318.3 1
  146.0595 32723 1
  163.0628 278814.8 11
  167.0851 63143.8 2
  169.065 78678.1 3
  183.0804 259758.9 10
  185.0596 289212.1 12
  185.0965 93893.5 3
  186.0673 278723.1 11
  187.0753 140503.9 5
  195.0804 128609.3 5
  211.0752 328719.3 13
  213.0545 520086.2 22
  213.0909 184118.5 7
  238.0865 74128.9 3
  256.0967 1349580.5 57
//