ACCESSION: MSBNK-Eawag-EQ310304
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 60; 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 3103

CH$NAME: Warfarin
CH$NAME: 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one
CH$NAME: Coumafen
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.10486
CH$SMILES: O=C\1c3c(OC(/O)=C/1C(c2ccccc2)CC(=O)C)cccc3
CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3
CH$LINK: CAS 81-81-2
CH$LINK: HMDB HMDB01935
CH$LINK: PUBCHEM CID:6691
CH$LINK: INCHIKEY QTXVAVXCBMYBJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6436

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 309.112
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
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$SPLASH: splash10-0ik9-0930000000-fec99a0217f1e8da5925
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.79
  68.997 C3HO2+ 1 68.9971 -1.82
  89.0383 C7H5+ 1 89.0386 -2.77
  91.0542 C7H7+ 1 91.0542 -0.73
  93.0334 C6H5O+ 1 93.0335 -1.2
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0542 C8H7+ 1 103.0542 -0.45
  105.0334 C7H5O+ 1 105.0335 -0.87
  105.0447 C6H5N2+ 1 105.0447 0.05
  105.0698 C8H9+ 1 105.0699 -0.83
  107.049 C7H7O+ 1 107.0491 -1.23
  111.0439 C6H7O2+ 1 111.0441 -1.49
  119.0491 C8H7O+ 1 119.0491 -0.01
  121.0283 C7H5O2+ 1 121.0284 -0.96
  128.062 C10H8+ 1 128.0621 -0.72
  129.0698 C10H9+ 1 129.0699 -0.83
  131.049 C9H7O+ 1 131.0491 -0.7
  139.0388 C7H7O3+ 1 139.039 -1.44
  143.0854 C11H11+ 1 143.0855 -0.61
  145.0284 C9H5O2+ 1 145.0284 -0.18
  147.0804 C10H11O+ 1 147.0804 -0.62
  153.0696 C12H9+ 1 153.0699 -1.94
  155.0854 C12H11+ 1 155.0855 -0.82
  157.0283 C10H5O2+ 1 157.0284 -0.42
  163.0388 C9H7O3+ 1 163.039 -0.98
  165.0696 C13H9+ 1 165.0699 -1.56
  167.0854 C13H11+ 1 167.0855 -0.94
  171.0804 C12H11O+ 1 171.0804 -0.36
  173.023 C10H5O3+ 1 173.0233 -2.14
  175.0388 C10H7O3+ 1 175.039 -0.75
  177.0697 C14H9+ 1 177.0699 -0.94
  178.0774 C14H10+ 1 178.0777 -1.47
  179.0854 C14H11+ 1 179.0855 -0.93
  181.0644 C13H9O+ 1 181.0648 -2.38
  183.0804 C13H11O+ 1 183.0804 -0.44
  189.0546 C11H9O3+ 1 189.0546 0.05
  191.0337 C10H7O4+ 1 191.0339 -0.76
  193.076 C13H9N2+ 1 193.076 -0.13
  195.0802 C14H11O+ 1 195.0804 -1.03
  205.0647 C15H9O+ 1 205.0648 -0.54
  206.0728 C15H10O+ 1 206.0726 0.65
  207.0801 C15H11O+ 1 207.0804 -1.7
  223.0752 C15H11O2+ 1 223.0754 -0.65
  233.0595 C16H9O2+ 1 233.0597 -0.71
  249.0541 C16H9O3+ 1 249.0546 -2.05
  251.0701 C16H11O3+ 1 251.0703 -0.52
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0385 1605447 6
  68.997 1524742.8 6
  89.0383 261343 1
  91.0542 5982800.1 25
  93.0334 410387.4 1
  95.0491 12786441.7 54
  103.0542 3157842.3 13
  105.0334 2026447 8
  105.0447 1367493.9 5
  105.0698 1538886.6 6
  107.049 280811.6 1
  111.0439 939693.6 4
  119.0491 1878931.3 8
  121.0283 51294223.1 218
  128.062 2063498.4 8
  129.0698 18072948 77
  131.049 20126261.6 85
  139.0388 2633052.8 11
  143.0854 855233.3 3
  145.0284 1252557.9 5
  147.0804 24567246.9 104
  153.0696 848666.2 3
  155.0854 33384455 142
  157.0283 3420908.1 14
  163.0388 234400186.8 999
  165.0696 4323690.2 18
  167.0854 9765135.9 41
  171.0804 3665700.9 15
  173.023 1707422.4 7
  175.0388 6047513.4 25
  177.0697 486205.5 2
  178.0774 5604060 23
  179.0854 5813694.5 24
  181.0644 1354344.9 5
  183.0804 59932937.4 255
  189.0546 5496735.7 23
  191.0337 111420839.9 474
  193.076 313819.1 1
  195.0802 4827901.7 20
  205.0647 7869258.8 33
  206.0728 336439.2 1
  207.0801 1774187.4 7
  223.0752 29980719.9 127
  233.0595 11320366.1 48
  249.0541 2271930.8 9
  251.0701 168677147.6 718
//