ACCESSION: MSBNK-UFZ-WANA0282237762PH
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0229-1900000000-f0ec9365c8976d089955
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.73
  68.9969 C3HO2+ 1 68.9971 -2.82
  77.0384 C6H5+ 1 77.0386 -1.8
  79.0541 C6H7+ 1 79.0542 -1.32
  89.0385 C7H5+ 1 89.0386 -0.82
  91.0542 C7H7+ 1 91.0542 -0.82
  93.0334 C6H5O+ 1 93.0335 -0.97
  95.049 C6H7O+ 1 95.0491 -1.05
  102.0466 C8H6+ 1 102.0464 2.09
  103.0541 C8H7+ 1 103.0542 -0.89
  105.0335 C7H5O+ 1 105.0335 -0.29
  105.0698 C8H9+ 1 105.0699 -0.59
  107.0489 C7H7O+ 1 107.0491 -2.35
  111.0441 C6H7O2+ 1 111.0441 0.62
  115.0539 C9H7+ 1 115.0542 -2.79
  119.0491 C8H7O+ 1 119.0491 -0.38
  121.0283 C7H5O2+ 1 121.0284 -0.94
  128.062 C10H8+ 1 128.0621 -0.56
  129.0334 C9H5O+ 1 129.0335 -0.73
  129.0698 C10H9+ 1 129.0699 -0.56
  130.0411 C9H6O+ 1 130.0413 -1.54
  131.049 C9H7O+ 1 131.0491 -0.94
  139.0389 C7H7O3+ 1 139.039 -0.55
  141.0697 C11H9+ 1 141.0699 -1.51
  143.0852 C11H11+ 1 143.0855 -2.03
  145.0284 C9H5O2+ 1 145.0284 0.21
  147.0803 C10H11O+ 1 147.0804 -0.68
  152.062 C12H8+ 1 152.0621 -0.45
  153.0696 C12H9+ 1 153.0699 -1.66
  154.0774 C12H10+ 1 154.0777 -1.95
  155.0854 C12H11+ 1 155.0855 -0.77
  157.0283 C10H5O2+ 1 157.0284 -0.95
  163.0388 C9H7O3+ 1 163.039 -0.77
  165.0698 C13H9+ 1 165.0699 -0.64
  166.0775 C13H10+ 1 166.0777 -1
  167.0854 C13H11+ 1 167.0855 -0.9
  171.0801 C12H11O+ 1 171.0804 -2.23
  173.0232 C10H5O3+ 1 173.0233 -0.78
  175.0395 C10H7O3+ 1 175.039 2.89
  177.0696 C14H9+ 1 177.0699 -1.43
  178.0776 C14H10+ 1 178.0777 -0.65
  179.0854 C14H11+ 1 179.0855 -0.73
  181.0645 C13H9O+ 1 181.0648 -1.43
  183.0803 C13H11O+ 1 183.0804 -0.65
  189.0547 C11H9O3+ 1 189.0546 0.21
  191.0337 C10H7O4+ 1 191.0339 -0.85
  195.0804 C14H11O+ 1 195.0804 -0.09
  205.049 C11H9O4+ 1 205.0495 -2.41
  205.0646 C15H9O+ 1 205.0648 -1.06
  223.0752 C15H11O2+ 1 223.0754 -0.88
  233.0596 C16H9O2+ 1 233.0597 -0.53
  249.0546 C16H9O3+ 1 249.0546 -0.27
  251.07 C16H11O3+ 1 251.0703 -1.05
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  65.0383 33155.1 33
  68.9969 29802.6 29
  77.0384 142114.8 141
  79.0541 8058 8
  89.0385 9301.4 9
  91.0542 86299.2 86
  93.0334 73381.6 73
  95.049 123238.1 122
  102.0466 3817.7 3
  103.0541 126329.4 126
  105.0335 22853.9 22
  105.0698 14776 14
  107.0489 11263.4 11
  111.0441 9439.1 9
  115.0539 5499 5
  119.0491 18424.8 18
  121.0283 1001483.9 999
  128.062 21815.6 21
  129.0334 26649.3 26
  129.0698 100575 100
  130.0411 17539.2 17
  131.049 162058.5 161
  139.0389 17719.1 17
  141.0697 5601.3 5
  143.0852 6204 6
  145.0284 18266.8 18
  147.0803 42091 41
  152.062 27664.5 27
  153.0696 23757.8 23
  154.0774 8909.7 8
  155.0854 432618.6 431
  157.0283 55647.4 55
  163.0388 721432.8 719
  165.0698 64915.8 64
  166.0775 8530.8 8
  167.0854 149688.8 149
  171.0801 7897.4 7
  173.0232 187123 186
  175.0395 6392.3 6
  177.0696 23967.1 23
  178.0776 112268 111
  179.0854 22715.7 22
  181.0645 7382.4 7
  183.0803 207094.2 206
  189.0547 14413.1 14
  191.0337 260443.2 259
  195.0804 21631.8 21
  205.049 4031.9 4
  205.0646 68148.3 67
  223.0752 164850.6 164
  233.0596 53946.8 53
  249.0546 15015.2 14
  251.07 128669.1 128
//