ACCESSION: MSBNK-Eawag-EA294012
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-9100000000-27a42cf066d57b2351f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.58
70.0288 C3H4NO+ 1 70.0287 0.43
72.0807 C4H10N+ 1 72.0808 -1.19
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 1.18
88.0393 C3H6NO2+ 1 88.0393 0.29
91.0542 C7H7+ 1 91.0542 0.26
92.0621 C7H8+ 1 92.0621 0.09
94.0413 C6H6O+ 1 94.0413 0.36
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 -0.04
107.0492 C7H7O+ 1 107.0491 0.18
109.0284 C6H5O2+ 1 109.0284 0.22
115.0543 C9H7+ 1 115.0542 0.29
116.071 C5H10NO2+ 1 116.0706 3.23
118.0414 C8H6O+ 1 118.0413 0.62
119.049 C8H7O+ 1 119.0491 -1.02
120.057 C8H8O+ 1 120.057 0.28
128.0622 C10H8+ 1 128.0621 0.85
129.0699 C10H9+ 1 129.0699 0.1
131.0494 C9H7O+ 1 131.0491 2.13
133.029 C8H5O2+ 1 133.0284 4.47
134.0363 C8H6O2+ 1 134.0362 0.67
141.0699 C11H9+ 1 141.0699 -0.05
142.0777 C11H10+ 1 142.0777 0.06
152.0619 C12H8+ 1 152.0621 -1.13
155.0601 C10H7N2+ 1 155.0604 -1.84
157.0648 C11H9O+ 1 157.0648 0.12
158.0725 C11H10O+ 1 158.0726 -0.93
165.0698 C13H9+ 1 165.0699 -0.22
166.0776 C13H10+ 1 166.0777 -0.79
167.0851 C13H11+ 1 167.0855 -2.37
169.0647 C12H9O+ 1 169.0648 -0.48
170.0723 C12H10O+ 1 170.0726 -2.1
177.0694 C14H9+ 1 177.0699 -2.81
183.0804 C13H11O+ 1 183.0804 -0.44
185.0597 C12H9O2+ 1 185.0597 0.18
186.0675 C12H10O2+ 1 186.0675 -0.11
197.0599 C13H9O2+ 1 197.0597 1.19
213.0547 C13H9O3+ 1 213.0546 0.19
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
65.0386 12622.3 1
66.0464 51005.5 7
70.0288 200853.9 30
72.0807 10264.5 1
77.0386 65318 10
79.0543 22747.9 3
88.0393 6482585.9 999
91.0542 67039.9 10
92.0621 12342.3 1
94.0413 115174.5 17
105.0336 41438.2 6
105.0447 23744.7 3
107.0492 71791 11
109.0284 23230.7 3
115.0543 52547.2 8
116.071 36710.4 5
118.0414 45764.1 7
119.049 20725 3
120.057 89436.7 13
128.0622 34487 5
129.0699 162923.3 25
131.0494 6709.2 1
133.029 8518.8 1
134.0363 24926 3
141.0699 137292.7 21
142.0777 9984.5 1
152.0619 24751.2 3
155.0601 8533.9 1
157.0648 49051.5 7
158.0725 29545.7 4
165.0698 36490.5 5
166.0776 9383.1 1
167.0851 9961.4 1
169.0647 19775.6 3
170.0723 8279.4 1
177.0694 14152.5 2
183.0804 15198.3 2
185.0597 43475.5 6
186.0675 155575.1 23
197.0599 9127 1
213.0547 55317.3 8
//