MassBank Record: SM846001



 Fenoxycarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM846001
RECORD_TITLE: Fenoxycarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8460

CH$NAME: Fenoxycarb CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19NO4 CH$EXACT_MASS: 301.13141 CH$SMILES: CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 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 79127-80-3 CH$LINK: CHEBI 5009 CH$LINK: KEGG C11078 CH$LINK: PUBCHEM CID:51605 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 46739
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 306.1032 MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-9410000000-358c1eb9b95e46c3a62b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 66.0465 C5H6+ 1 66.0464 1.95 70.0288 C3H4NO+ 1 70.0287 1.17 88.0393 C3H6NO2+ 1 88.0393 0.32 91.0543 C7H7+ 1 91.0542 0.67 94.0414 C6H6O+ 1 94.0413 0.85 107.0492 C7H7O+ 1 107.0491 0.92 116.0707 C5H10NO2+ 1 116.0706 0.4 118.0414 C8H6O+ 1 118.0413 0.35 119.0493 C8H7O+ 1 119.0491 1.12 120.057 C8H8O+ 1 120.057 -0.02 129.0699 C10H9+ 1 129.0699 -0.07 134.0362 C8H6O2+ 1 134.0362 -0.01 141.0698 C11H9+ 1 141.0699 -0.59 163.0629 C9H9NO2+ 1 163.0628 0.94 167.0855 C13H11+ 1 167.0855 -0.14 169.0648 C12H9O+ 1 169.0648 -0.22 177.07 C14H9+ 1 177.0699 0.5 183.0808 C13H11O+ 1 183.0804 2.23 185.0598 C12H9O2+ 1 185.0597 0.4 186.0675 C12H10O2+ 1 186.0675 -0.33 187.0756 C12H11O2+ 1 187.0754 1.41 195.0805 C14H11O+ 1 195.0804 0.13 211.0752 C14H11O2+ 1 211.0754 -0.52 213.0546 C13H9O3+ 1 213.0546 -0.21 213.091 C14H13O2+ 1 213.091 -0.03 230.1178 C14H16NO2+ 1 230.1176 1.23 238.0863 C15H12NO2+ 1 238.0863 0.22 256.0969 C15H14NO3+ 1 256.0968 0.22 302.1389 C17H20NO4+ 1 302.1387 0.8 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 66.0465 123799.9 2 70.0288 1016973.2 20 88.0393 49919984 999 91.0543 64141.4 1 94.0414 422804.3 8 107.0492 164125.4 3 116.0707 24695512 494 118.0414 146271.4 2 119.0493 111034 2 120.057 277533.2 5 129.0699 166054.8 3 134.0362 104726.2 2 141.0698 135717 2 163.0629 331908.2 6 167.0855 109404.7 2 169.0648 115087.6 2 177.07 51219.3 1 183.0808 277099.4 5 185.0598 180230 3 186.0675 326883.5 6 187.0756 136400 2 195.0805 150288.9 3 211.0752 367836.6 7 213.0546 491379.6 9 213.091 165627.3 3 230.1178 57042.9 1 238.0863 113960 2 256.0969 5717609 114 302.1389 3690388 73 //