ACCESSION: MSBNK-Eawag-EQ309101
RECORD_TITLE: Coumafuryl; LC-ESI-QFT; MS2; CE: 15; 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 3091

CH$NAME: Coumafuryl
CH$NAME: Fumarin
CH$NAME: 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.08412
CH$SMILES: CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O
CH$IUPAC: InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
CH$LINK: CAS 117-52-2
CH$LINK: PUBCHEM CID:54689800
CH$LINK: INCHIKEY JFIXKFSJCQNGEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11338519
CH$LINK: COMPTOX DTXSID3041798

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 299.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0914
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$SPLASH: splash10-000l-0890000000-4468d5b5e04b67582a67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.95
  95.0491 C6H7O+ 1 95.0491 -0.64
  121.0279 C7H5O2+ 1 121.0284 -4.26
  137.0597 C8H9O2+ 1 137.0597 -0.04
  155.0338 C7H7O4+ 1 155.0339 -0.68
  163.0389 C9H7O3+ 1 163.039 -0.56
  189.0546 C11H9O3+ 1 189.0546 -0.32
  205.0495 C11H9O4+ 1 205.0495 0.02
  213.0539 C13H9O3+ 1 213.0546 -3.19
  231.0652 C13H11O4+ 1 231.0652 -0.02
  241.0495 C14H9O4+ 1 241.0495 -0.27
  243.0648 C14H11O4+ 1 243.0652 -1.54
  253.0853 C16H13O3+ 1 253.0859 -2.53
  255.0651 C15H11O4+ 1 255.0652 -0.37
  281.0807 C17H13O4+ 1 281.0808 -0.59
  299.0913 C17H15O5+ 1 299.0914 -0.37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0383 49584.4 1
  95.0491 558428.4 13
  121.0279 273367.2 6
  137.0597 40719584.4 999
  155.0338 71734.4 1
  163.0389 24081862.1 590
  189.0546 7464837.8 183
  205.0495 53401.1 1
  213.0539 293972.3 7
  231.0652 9188744.4 225
  241.0495 39865182.8 978
  243.0648 258091.7 6
  253.0853 83476.6 2
  255.0651 613482 15
  281.0807 1133598.8 27
  299.0913 21722520.4 532
//