ACCESSION: MSBNK-Eawag-EQ306302
RECORD_TITLE: Metrafenone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3063

CH$NAME: Metrafenone
CH$NAME: (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone
CH$NAME: (3-bromanyl-6-methoxy-2-methyl-phenyl)-(2,3,4-trimethoxy-6-methyl-phenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁BrO₅
CH$EXACT_MASS: 408.05724
CH$SMILES: Brc2ccc(OC)c(C(=O)c1c(cc(OC)c(OC)c1OC)C)c2C
CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
CH$LINK: CAS 220899-03-6
CH$LINK: PUBCHEM CID:6451057
CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953549
CH$LINK: COMPTOX DTXSID9058020

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 13.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 411.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0645
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 1.9.6

PK$SPLASH: splash10-0a6r-0090000000-425becef212f1ed17b91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.62
  120.057 C8H8O+ 1 120.057 0.53
  148.0517 C9H8O2+ 1 148.0519 -1.09
  165.0547 C9H9O3+ 1 165.0546 0.48
  166.0625 C9H10O3+ 1 166.0624 0.63
  168.9647 C7H6Br+ 1 168.9647 0.01
  176.0471 C10H8O3+ 1 176.0468 1.67
  181.0495 C9H9O4+ 1 181.0495 -0.25
  183.9519 C7H5BrO+ 1 183.9518 0.55
  194.0575 C10H10O4+ 1 194.0574 0.62
  196.9713 C7H6BrN2+ 1 196.9709 2.15
  209.0809 C11H13O4+ 1 209.0808 0.5
  226.9702 C9H8BrO2+ 1 226.9702 0.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0542 613282.2 2
  120.057 395563.3 1
  148.0517 640761.3 3
  165.0547 834953.5 3
  166.0625 3134657.1 14
  168.9647 608515.7 2
  176.0471 777185.4 3
  181.0495 910039.3 4
  183.9519 453746.5 2
  194.0575 4980125.2 23
  196.9713 665239.5 3
  209.0809 210177391.1 999
  226.9702 171018641.8 812
//