MassBank Record: MSBNK-Eawag-EA294009
ACCESSION: MSBNK-Eawag-EA294009
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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-9420000000-c393e583887da5ca2432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0288 C3H4NO+ 1 70.0287 1
72.0809 C4H10N+ 1 72.0808 1.72
88.0394 C3H6NO2+ 1 88.0393 0.85
94.0413 C6H6O+ 1 94.0413 -0.17
116.0707 C5H10NO2+ 1 116.0706 0.56
120.0569 C8H8O+ 1 120.057 -0.3
163.0629 C9H9NO2+ 1 163.0628 0.49
183.0803 C13H11O+ 1 183.0804 -0.55
185.0594 C12H9O2+ 1 185.0597 -1.49
186.0675 C12H10O2+ 1 186.0675 -0.44
187.0755 C12H11O2+ 1 187.0754 0.56
195.0806 C14H11O+ 1 195.0804 0.86
211.0756 C14H11O2+ 1 211.0754 1.16
213.0546 C13H9O3+ 1 213.0546 -0.28
213.0912 C14H13O2+ 1 213.091 1.1
230.1176 C14H16NO2+ 1 230.1176 0.28
238.0867 C15H12NO2+ 1 238.0863 1.87
256.0971 C15H14NO3+ 1 256.0968 1.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
70.0288 46453.8 3
72.0809 20773.1 1
88.0394 14323966.2 999
94.0413 28911.3 2
116.0707 6242751 435
120.0569 14663.3 1
163.0629 45525.5 3
183.0803 32830.1 2
185.0594 21687.7 1
186.0675 23767.7 1
187.0755 43749 3
195.0806 22010.3 1
211.0756 185245.3 12
213.0546 74410.4 5
213.0912 131237 9
230.1176 58877.2 4
238.0867 30776 2
256.0971 4032801.9 281
//