ACCESSION: MSBNK-Eawag-EQ309152
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 297.0768
MS$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$SPLASH: splash10-03dm-0790000000-c0a78fd1659e94c904cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.5
  69.0346 C4H5O- 1 69.0346 0.6
  81.0346 C5H5O- 1 81.0346 0.64
  83.0139 C4H3O2- 1 83.0139 0.09
  93.0346 C6H5O- 1 93.0346 -0.2
  95.0504 C6H7O- 1 95.0502 1.81
  108.0217 C6H4O2- 1 108.0217 0.3
  109.0659 C7H9O- 1 109.0659 0.47
  117.0346 C8H5O- 1 117.0346 0.44
  120.0215 C7H4O2- 1 120.0217 -1.82
  123.0452 C7H7O2- 1 123.0452 0.46
  133.0658 C9H9O- 1 133.0659 -0.59
  135.0452 C8H7O2- 1 135.0452 0.5
  149.0607 C9H9O2- 1 149.0608 -0.42
  159.045 C10H7O2- 1 159.0452 -0.9
  161.0244 C9H5O3- 1 161.0244 -0.23
  174.0321 C10H6O3- 1 174.0322 -0.88
  177.0556 C10H9O3- 1 177.0557 -0.44
  183.0448 C12H7O2- 1 183.0452 -2.04
  184.053 C12H8O2- 1 184.053 0.28
  187.04 C11H7O3- 1 187.0401 -0.42
  195.0452 C13H7O2- 1 195.0452 0.09
  199.0401 C12H7O3- 1 199.0401 -0.04
  203.0344 C11H7O4- 1 203.035 -2.72
  206.0223 C10H6O5- 1 206.0221 0.91
  209.0611 C14H9O2- 1 209.0608 1.23
  211.04 C13H7O3- 1 211.0401 -0.37
  211.0764 C14H11O2- 1 211.0765 -0.39
  212.048 C13H8O3- 1 212.0479 0.51
  213.0557 C13H9O3- 1 213.0557 -0.22
  215.0349 C12H7O4- 1 215.035 -0.52
  227.0713 C14H11O3- 1 227.0714 -0.12
  235.0766 C16H11O2- 1 235.0765 0.62
  237.0556 C15H9O3- 1 237.0557 -0.54
  239.0352 C14H7O4- 1 239.035 0.83
  240.0428 C14H8O4- 1 240.0428 0.09
  251.0708 C16H11O3- 1 251.0714 -2.14
  253.0507 C15H9O4- 1 253.0506 0.31
  253.0866 C16H13O3- 1 253.087 -1.65
  255.0662 C15H11O4- 1 255.0663 -0.36
  261.056 C17H9O3- 1 261.0557 0.97
  269.082 C16H13O4- 1 269.0819 0.44
  279.066 C17H11O4- 1 279.0663 -1.16
  297.0767 C17H13O5- 1 297.0768 -0.56
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0346 455520.2 59
  69.0346 19571.6 2
  81.0346 25345.8 3
  83.0139 40265.2 5
  93.0346 57456.5 7
  95.0504 7781.5 1
  108.0217 32804.5 4
  109.0659 35569.1 4
  117.0346 211921 27
  120.0215 12776.7 1
  123.0452 530150 68
  133.0658 22256.7 2
  135.0452 53874.9 6
  149.0607 165656.5 21
  159.045 33241.8 4
  161.0244 7693544.2 999
  174.0321 10180.2 1
  177.0556 623589.8 80
  183.0448 22034.6 2
  184.053 9992.8 1
  187.04 9153 1
  195.0452 96769 12
  199.0401 9689.5 1
  203.0344 33933.9 4
  206.0223 8790.4 1
  209.0611 34538.7 4
  211.04 296608.6 38
  211.0764 109444.2 14
  212.048 64208.1 8
  213.0557 204749.5 26
  215.0349 78465.6 10
  227.0713 39917 5
  235.0766 22199.3 2
  237.0556 39044.6 5
  239.0352 69630.9 9
  240.0428 4770979.5 619
  251.0708 47030 6
  253.0507 41666.3 5
  253.0866 33055.1 4
  255.0662 159428.1 20
  261.056 10481.4 1
  269.082 58183.3 7
  279.066 118691.9 15
  297.0767 4607515.3 598
//