ACCESSION: MSBNK-Eawag-EA294011
RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-9100000000-04b7c48df55f15e94887
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 0.13
70.0288 C3H4NO+ 1 70.0287 0.57
72.0808 C4H10N+ 1 72.0808 0.06
77.0386 C6H5+ 1 77.0386 0.56
88.0393 C3H6NO2+ 1 88.0393 0.29
91.0542 C7H7+ 1 91.0542 0.04
92.0621 C7H8+ 1 92.0621 0.52
94.0413 C6H6O+ 1 94.0413 0.15
105.0335 C7H5O+ 1 105.0335 -0.11
107.0492 C7H7O+ 1 107.0491 0.18
116.0707 C5H10NO2+ 1 116.0706 0.73
118.0414 C8H6O+ 1 118.0413 0.71
119.0493 C8H7O+ 1 119.0491 1.25
119.0729 C8H9N+ 1 119.073 -0.09
120.057 C8H8O+ 1 120.057 0.11
129.0699 C10H9+ 1 129.0699 -0.21
134.0362 C8H6O2+ 1 134.0362 -0.16
141.0699 C11H9+ 1 141.0699 -0.12
152.0622 C12H8+ 1 152.0621 0.98
157.0649 C11H9O+ 1 157.0648 0.63
163.0628 C9H9NO2+ 1 163.0628 -0.06
165.0698 C13H9+ 1 165.0699 -0.34
167.0856 C13H11+ 1 167.0855 0.14
169.0648 C12H9O+ 1 169.0648 0.05
170.0725 C12H10O+ 1 170.0726 -0.51
177.0703 C14H9+ 1 177.0699 2.67
183.0804 C13H11O+ 1 183.0804 -0.01
185.0597 C12H9O2+ 1 185.0597 0.18
186.0675 C12H10O2+ 1 186.0675 -0.06
187.0755 C12H11O2+ 1 187.0754 0.61
193.0755 C13H9N2+ 1 193.076 -2.72
195.0804 C14H11O+ 1 195.0804 -0.11
198.0672 C13H10O2+ 1 198.0675 -1.67
211.0756 C14H11O2+ 1 211.0754 1.06
213.0547 C13H9O3+ 1 213.0546 0.14
238.0859 C15H12NO2+ 1 238.0863 -1.58
256.0967 C15H14NO3+ 1 256.0968 -0.51
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0385 12284 1
66.0464 88558.7 7
70.0288 240561.4 21
72.0808 22793 2
77.0386 16687.3 1
88.0393 11248648.6 999
91.0542 47388.7 4
92.0621 12827.1 1
94.0413 138987.7 12
105.0335 16203.9 1
107.0492 71900.9 6
116.0707 303255.7 26
118.0414 58336.9 5
119.0493 28256.1 2
119.0729 12285.9 1
120.057 170971.3 15
129.0699 105318.8 9
134.0362 37182.5 3
141.0699 109121.6 9
152.0622 23398.8 2
157.0649 38435.7 3
163.0628 53582.1 4
165.0698 48860.2 4
167.0856 45929.9 4
169.0648 64457.2 5
170.0725 14089.3 1
177.0703 16701.2 1
183.0804 53617.4 4
185.0597 138353.2 12
186.0675 216384 19
187.0755 18531.3 1
193.0755 12384.8 1
195.0804 29059.4 2
198.0672 15257.1 1
211.0756 20787.6 1
213.0547 222686.3 19
238.0859 13553.1 1
256.0967 30585.7 2
//