ACCESSION: MSBNK-Eawag-EQ309151
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 297.0768
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
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$SPLASH: splash10-0002-0190000000-c3c3fa65d1be5091d253
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.73
  117.0347 C8H5O- 1 117.0346 1.04
  123.0453 C7H7O2- 1 123.0452 1.44
  161.0244 C9H5O3- 1 161.0244 -0.17
  177.0557 C10H9O3- 1 177.0557 0.13
  211.0395 C13H7O3- 1 211.0401 -2.74
  213.0559 C13H9O3- 1 213.0557 0.81
  240.0428 C14H8O4- 1 240.0428 0.18
  255.0663 C15H11O4- 1 255.0663 0.07
  279.0658 C17H11O4- 1 279.0663 -1.66
  297.0766 C17H13O5- 1 297.0768 -0.66
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0346 77561.8 4
  117.0347 47953.8 2
  123.0453 102166 5
  161.0244 3136488.1 176
  177.0557 149350.1 8
  211.0395 67411.7 3
  213.0559 41135.6 2
  240.0428 836249.7 47
  255.0663 56001.6 3
  279.0658 29494.8 1
  297.0766 17723369.4 999
//