ACCESSION: MSBNK-Eawag-EA294005
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-9100000000-34e23e64c998c07aa74a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0465 C5H6+ 1 66.0464 1.64
70.0288 C3H4NO+ 1 70.0287 0.85
72.0808 C4H10N+ 1 72.0808 0.61
77.0386 C6H5+ 1 77.0386 0.43
79.0542 C6H7+ 1 79.0542 0.3
88.0393 C3H6NO2+ 1 88.0393 0.29
91.0544 C7H7+ 1 91.0542 1.79
94.0413 C6H6O+ 1 94.0413 0.25
107.0492 C7H7O+ 1 107.0491 0.92
115.0539 C9H7+ 1 115.0542 -2.93
116.0706 C5H10NO2+ 1 116.0706 -0.04
118.0414 C8H6O+ 1 118.0413 1.05
119.0489 C8H7O+ 1 119.0491 -2.36
120.0571 C8H8O+ 1 120.057 0.78
129.07 C10H9+ 1 129.0699 0.72
134.036 C8H6O2+ 1 134.0362 -1.35
141.0699 C11H9+ 1 141.0699 0.09
157.0647 C11H9O+ 1 157.0648 -0.58
163.063 C9H9NO2+ 1 163.0628 1.41
165.0702 C13H9+ 1 165.0699 2.26
167.0857 C13H11+ 1 167.0855 1.04
169.0646 C12H9O+ 1 169.0648 -1.13
170.073 C12H10O+ 1 170.0726 2.49
183.0804 C13H11O+ 1 183.0804 -0.5
185.06 C12H9O2+ 1 185.0597 1.59
185.0968 C13H13O+ 1 185.0961 3.77
186.0676 C12H10O2+ 1 186.0675 0.16
187.0757 C12H11O2+ 1 187.0754 1.95
195.0807 C14H11O+ 1 195.0804 1.27
211.0745 C14H11O2+ 1 211.0754 -3.91
213.0547 C13H9O3+ 1 213.0546 0.47
213.091 C14H13O2+ 1 213.091 0.21
238.0854 C15H12NO2+ 1 238.0863 -3.63
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
66.0465 153940.2 8
70.0288 436399.1 24
72.0808 30591.5 1
77.0386 43812.3 2
79.0542 36357 2
88.0393 17496334.4 999
91.0544 76829.3 4
94.0413 277126 15
107.0492 103665.7 5
115.0539 26639 1
116.0706 451025.3 25
118.0414 128135.2 7
119.0489 52421.8 2
120.0571 284919.8 16
129.07 199873.5 11
134.036 57343.7 3
141.0699 198761.1 11
157.0647 75019.5 4
163.063 101269.2 5
165.0702 60227.8 3
167.0857 68239.4 3
169.0646 119657.7 6
170.073 29077.5 1
183.0804 104659.5 5
185.06 210920.1 12
185.0968 23011.1 1
186.0676 352983.1 20
187.0757 41453 2
195.0807 59932.3 3
211.0745 48944.2 2
213.0547 401149.7 22
213.091 20513.1 1
238.0854 21131.5 1
//
