ACCESSION: MSBNK-UFZ-WANA028225AF82PH
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Warfarin
CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆O₄
CH$EXACT_MASS: 308.104858992
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
CH$LINK: CAS 81-81-2
CH$LINK: CHEBI 87732
CH$LINK: KEGG C01541
CH$LINK: PUBCHEM CID:54678486
CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442445
CH$LINK: COMPTOX DTXSID5023742

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.253 min

MS$FOCUSED_ION: BASE_PEAK 309.1127
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39873476
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 3.11.2

PK$SPLASH: splash10-00di-1900000000-c9bf6bf321fd5e155154
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.26
  68.9969 C3HO2+ 1 68.9971 -2.6
  77.0385 C6H5+ 1 77.0386 -1.4
  79.0542 C6H7+ 1 79.0542 -0.84
  89.0386 C7H5+ 1 89.0386 -0.22
  91.0542 C7H7+ 1 91.0542 -0.74
  93.0334 C6H5O+ 1 93.0335 -0.97
  95.0491 C6H7O+ 1 95.0491 -0.57
  102.0464 C8H6+ 1 102.0464 -0.37
  103.0542 C8H7+ 1 103.0542 -0.59
  105.0334 C7H5O+ 1 105.0335 -0.72
  107.0489 C7H7O+ 1 107.0491 -2.35
  111.0439 C6H7O2+ 1 111.0441 -1.23
  115.054 C9H7+ 1 115.0542 -1.6
  119.0491 C8H7O+ 1 119.0491 -0.45
  121.0283 C7H5O2+ 1 121.0284 -0.62
  128.062 C10H8+ 1 128.0621 -0.68
  129.0334 C9H5O+ 1 129.0335 -0.37
  129.0698 C10H9+ 1 129.0699 -0.44
  130.0414 C9H6O+ 1 130.0413 0.34
  131.049 C9H7O+ 1 131.0491 -0.94
  139.0387 C7H7O3+ 1 139.039 -2.19
  141.0702 C11H9+ 1 141.0699 2.06
  145.0284 C9H5O2+ 1 145.0284 0
  147.0802 C10H11O+ 1 147.0804 -1.72
  152.0619 C12H8+ 1 152.0621 -1.05
  153.0697 C12H9+ 1 153.0699 -1.16
  154.0778 C12H10+ 1 154.0777 0.33
  155.0854 C12H11+ 1 155.0855 -0.57
  157.0283 C10H5O2+ 1 157.0284 -0.86
  163.0389 C9H7O3+ 1 163.039 -0.49
  165.0698 C13H9+ 1 165.0699 -0.55
  166.0776 C13H10+ 1 166.0777 -0.36
  167.0855 C13H11+ 1 167.0855 -0.44
  173.0232 C10H5O3+ 1 173.0233 -0.6
  175.039 C10H7O3+ 1 175.039 0.45
  177.0697 C14H9+ 1 177.0699 -0.74
  178.0776 C14H10+ 1 178.0777 -0.4
  179.0855 C14H11+ 1 179.0855 0.03
  181.0646 C13H9O+ 1 181.0648 -0.84
  183.0804 C13H11O+ 1 183.0804 -0.4
  189.0548 C11H9O3+ 1 189.0546 0.7
  191.0337 C10H7O4+ 1 191.0339 -0.85
  195.0804 C14H11O+ 1 195.0804 -0.4
  205.0648 C15H9O+ 1 205.0648 -0.17
  223.0752 C15H11O2+ 1 223.0754 -0.68
  233.0597 C16H9O2+ 1 233.0597 0.13
  249.0549 C16H9O3+ 1 249.0546 1.01
  251.07 C16H11O3+ 1 251.0703 -1.24
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.0384 67366.1 84
  68.9969 23925.8 30
  77.0385 132959.5 166
  79.0542 8200.2 10
  89.0386 9512.6 11
  91.0542 65791.3 82
  93.0334 87972.5 110
  95.0491 95235.9 119
  102.0464 8533.9 10
  103.0542 135100.3 169
  105.0334 15861.4 19
  107.0489 5649 7
  111.0439 16842.3 21
  115.054 5852.7 7
  119.0491 11204.7 14
  121.0283 796340 999
  128.062 23405.4 29
  129.0334 23612.8 29
  129.0698 41926.4 52
  130.0414 12419.9 15
  131.049 72101.1 90
  139.0387 11402.2 14
  141.0702 3916.5 4
  145.0284 17989.2 22
  147.0802 7572.7 9
  152.0619 35816.8 44
  153.0697 24404 30
  154.0778 8562.1 10
  155.0854 212932.2 267
  157.0283 28252.9 35
  163.0389 258154.6 323
  165.0698 56744.2 71
  166.0776 13169.6 16
  167.0855 84895.4 106
  173.0232 60808.6 76
  175.039 4131.3 5
  177.0697 17121.2 21
  178.0776 86432.9 108
  179.0855 8711 10
  181.0646 6740.2 8
  183.0804 46823.8 58
  189.0548 5395 6
  191.0337 88165.6 110
  195.0804 8681.3 10
  205.0648 44002.3 55
  223.0752 57584.2 72
  233.0597 22037.1 27
  249.0549 6825.7 8
  251.07 17884.9 22
//