ACCESSION: MSBNK-Eawag-EQ309103
RECORD_TITLE: Coumafuryl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-01p6-0980000000-5ace793f08a256a2baaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.16
  65.0386 C5H5+ 1 65.0386 0.05
  69.0335 C4H5O+ 1 69.0335 0.42
  77.0382 C6H5+ 1 77.0386 -4.5
  81.0699 C6H9+ 1 81.0699 -0.21
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0333 C6H5O+ 1 93.0335 -1.73
  95.0128 C5H3O2+ 1 95.0128 0.04
  95.0491 C6H7O+ 1 95.0491 -0.54
  109.0647 C7H9O+ 1 109.0648 -0.56
  111.044 C6H7O2+ 1 111.0441 -0.14
  115.0542 C9H7+ 1 115.0542 -0.58
  119.0491 C8H7O+ 1 119.0491 -0.09
  121.0284 C7H5O2+ 1 121.0284 -0.46
  128.0619 C10H8+ 1 128.0621 -1.5
  129.0699 C10H9+ 1 129.0699 0.26
  133.0282 C8H5O2+ 1 133.0284 -1.47
  137.0597 C8H9O2+ 1 137.0597 -0.19
  141.0698 C11H9+ 1 141.0699 -0.54
  145.065 C10H9O+ 1 145.0648 1.23
  153.0697 C12H9+ 1 153.0699 -1.15
  155.0337 C7H7O4+ 1 155.0339 -1
  157.065 C11H9O+ 1 157.0648 1.26
  161.0597 C10H9O2+ 1 161.0597 0.09
  163.0389 C9H7O3+ 1 163.039 -0.49
  165.0183 C8H5O4+ 1 165.0182 0.33
  169.0648 C12H9O+ 1 169.0648 0.11
  173.0597 C11H9O2+ 1 173.0597 -0.09
  175.0387 C10H7O3+ 1 175.039 -1.32
  185.0598 C12H9O2+ 1 185.0597 0.45
  187.0391 C11H7O3+ 1 187.039 0.64
  189.0546 C11H9O3+ 1 189.0546 -0.16
  191.034 C10H7O4+ 1 191.0339 0.81
  197.0595 C13H9O2+ 1 197.0597 -0.99
  199.0389 C12H7O3+ 1 199.039 -0.56
  201.0545 C12H9O3+ 1 201.0546 -0.6
  212.0465 C13H8O3+ 1 212.0468 -1.44
  213.0546 C13H9O3+ 1 213.0546 -0.19
  223.0386 C14H7O3+ 1 223.039 -1.53
  231.0658 C13H11O4+ 1 231.0652 2.49
  237.0545 C15H9O3+ 1 237.0546 -0.38
  239.0701 C15H11O3+ 1 239.0703 -0.59
  241.0495 C14H9O4+ 1 241.0495 -0.19
  253.0861 C16H13O3+ 1 253.0859 0.55
  255.0653 C15H11O4+ 1 255.0652 0.61
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.0179 283480.8 7
  65.0386 177757.5 4
  69.0335 179083.4 4
  77.0382 57003.4 1
  81.0699 143401.3 3
  91.0542 158050.8 4
  93.0333 296021.3 7
  95.0128 159996.4 4
  95.0491 868330.8 22
  109.0647 283823.7 7
  111.044 69726.2 1
  115.0542 301883.7 7
  119.0491 69266.6 1
  121.0284 18787836.4 483
  128.0619 46906.2 1
  129.0699 159519.9 4
  133.0282 40645.5 1
  137.0597 3758987.2 96
  141.0698 2998239.7 77
  145.065 40193.6 1
  153.0697 47443.1 1
  155.0337 448477.7 11
  157.065 210116.3 5
  161.0597 248660.5 6
  163.0389 8285163.4 213
  165.0183 69236.7 1
  169.0648 427735.7 10
  173.0597 478959.8 12
  175.0387 138932.9 3
  185.0598 413892.4 10
  187.0391 153530.9 3
  189.0546 19617807 504
  191.034 47280.8 1
  197.0595 378797.2 9
  199.0389 46130.8 1
  201.0545 334503.2 8
  212.0465 240925.9 6
  213.0546 14479346.4 372
  223.0386 43376 1
  231.0658 57667.8 1
  237.0545 141365.1 3
  239.0701 138908.2 3
  241.0495 38856368 999
  253.0861 165067.1 4
  255.0653 211882.3 5
//