MassBank Record: MSBNK-Eawag-EA294003
ACCESSION: MSBNK-Eawag-EA294003
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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-9430000000-fbfd15323a55d974ac64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 0.43
88.0393 C3H6NO2+ 1 88.0393 -0.4
94.0415 C6H6O+ 1 94.0413 2.06
116.0707 C5H10NO2+ 1 116.0706 0.82
163.0626 C9H9NO2+ 1 163.0628 -1.16
183.0796 C13H11O+ 1 183.0804 -4.49
185.0595 C12H9O2+ 1 185.0597 -0.95
186.0679 C12H10O2+ 1 186.0675 2.25
187.0748 C12H11O2+ 1 187.0754 -3.08
211.0752 C14H11O2+ 1 211.0754 -0.55
213.0543 C13H9O3+ 1 213.0546 -1.41
213.0909 C14H13O2+ 1 213.091 -0.26
230.1173 C14H16NO2+ 1 230.1176 -1.28
238.0853 C15H12NO2+ 1 238.0863 -4.01
256.0968 C15H14NO3+ 1 256.0968 -0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
70.0288 93609.5 3
88.0393 23791065.3 999
94.0415 44667.1 1
116.0707 11574162.7 486
163.0626 108252.4 4
183.0796 42262.4 1
185.0595 56995.3 2
186.0679 41259.4 1
187.0748 99660.6 4
211.0752 372890.8 15
213.0543 154553.6 6
213.0909 196814.4 8
230.1173 96323.7 4
238.0853 49351.5 2
256.0968 7451638.6 312
//