ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 46739
CH$LINK: COMPTOX DTXSID7032393

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//