ACCESSION: MSBNK-Eawag-EA294007
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9200000000-9289987683c06136a5ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -4.27
65.0387 C5H5+ 1 65.0386 1.28
66.0464 C5H6+ 1 66.0464 -0.33
70.0288 C3H4NO+ 1 70.0287 0.28
77.0386 C6H5+ 1 77.0386 -0.09
79.0541 C6H7+ 1 79.0542 -1.98
81.0335 C5H5O+ 1 81.0335 0.11
88.0394 C3H6NO2+ 1 88.0393 0.63
91.0541 C7H7+ 1 91.0542 -0.95
92.062 C7H8+ 1 92.0621 -0.78
94.0413 C6H6O+ 1 94.0413 0.04
95.0496 C6H7O+ 1 95.0491 4.51
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.53
107.0491 C7H7O+ 1 107.0491 -0.2
109.0284 C6H5O2+ 1 109.0284 -0.15
115.0542 C9H7+ 1 115.0542 -0.32
116.0708 C5H10NO2+ 1 116.0706 1.59
118.0413 C8H6O+ 1 118.0413 0.2
119.0496 C8H7O+ 1 119.0491 3.6
120.057 C8H8O+ 1 120.057 0.28
128.062 C10H8+ 1 128.0621 -0.4
129.0699 C10H9+ 1 129.0699 -0.05
131.049 C9H7O+ 1 131.0491 -0.93
134.0361 C8H6O2+ 1 134.0362 -1.05
139.0541 C11H7+ 1 139.0542 -1.13
141.0698 C11H9+ 1 141.0699 -0.33
152.0621 C12H8+ 1 152.0621 0.38
155.0603 C10H7N2+ 1 155.0604 -0.29
157.0646 C11H9O+ 1 157.0648 -1.09
158.072 C11H10O+ 1 158.0726 -3.77
165.0697 C13H9+ 1 165.0699 -1.19
168.0567 C12H8O+ 1 168.057 -1.53
169.064 C12H9O+ 1 169.0648 -4.92
181.0644 C13H9O+ 1 181.0648 -1.94
185.059 C12H9O2+ 1 185.0597 -3.87
186.0676 C12H10O2+ 1 186.0675 0.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0384 15230.4 2
65.0387 16281.6 2
66.0464 64911 9
70.0288 254579.6 36
77.0386 200905.5 28
79.0541 38258.6 5
81.0335 23557.4 3
88.0394 6978488.2 999
91.0541 157173.5 22
92.062 31416.6 4
94.0413 186617.6 26
95.0496 17437.5 2
105.0336 96481 13
105.0448 80187.4 11
107.0491 82159.6 11
109.0284 75418.4 10
115.0542 265472.7 38
116.0708 19067.9 2
118.0413 57207.9 8
119.0496 25780.6 3
120.057 88662.8 12
128.062 108919.6 15
129.0699 203201.7 29
131.049 17877.2 2
134.0361 26065.1 3
139.0541 21923.1 3
141.0698 232685.8 33
152.0621 70027.5 10
155.0603 48660.4 6
157.0646 109487.8 15
158.072 42788.8 6
165.0697 73675.3 10
168.0567 21684.7 3
169.064 21094.1 3
181.0644 11384.9 1
185.059 23538.6 3
186.0676 111345.5 15
//
