ACCESSION: MSBNK-Eawag-EQ309102
RECORD_TITLE: Coumafuryl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-000f-0690000000-962b07a917eaf8929b14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O+ 1 95.0491 -0.43
  121.0283 C7H5O2+ 1 121.0284 -0.96
  137.0597 C8H9O2+ 1 137.0597 -0.26
  141.0697 C11H9+ 1 141.0699 -1.04
  155.0338 C7H7O4+ 1 155.0339 -0.29
  161.0592 C10H9O2+ 1 161.0597 -3.14
  163.0389 C9H7O3+ 1 163.039 -0.56
  189.0546 C11H9O3+ 1 189.0546 -0.32
  201.0546 C12H9O3+ 1 201.0546 -0.05
  213.0545 C13H9O3+ 1 213.0546 -0.38
  231.0652 C13H11O4+ 1 231.0652 0.06
  239.0703 C15H11O3+ 1 239.0703 0.25
  241.0495 C14H9O4+ 1 241.0495 -0.31
  243.065 C14H11O4+ 1 243.0652 -0.84
  253.086 C16H13O3+ 1 253.0859 0.43
  255.065 C15H11O4+ 1 255.0652 -0.57
  281.081 C17H13O4+ 1 281.0808 0.48
  299.0904 C17H15O5+ 1 299.0914 -3.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  95.0491 805138.3 12
  121.0283 2832709.1 43
  137.0597 16602163.1 257
  141.0697 185670.7 2
  155.0338 507805.5 7
  161.0592 206894.4 3
  163.0389 13595875.4 211
  189.0546 18727280 290
  201.0546 186369 2
  213.0545 1738266.4 26
  231.0652 2221555.5 34
  239.0703 181418.8 2
  241.0495 64323388.5 999
  243.065 162258.7 2
  253.086 373236.2 5
  255.065 727912.4 11
  281.081 217328.3 3
  299.0904 271797.7 4
//