ACCESSION: MSBNK-Athens_Univ-AU241504
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2415

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$EXACT_MASS: 308.1048590
CH$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 D08682
CH$LINK: PUBCHEM CID:54678486
CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442445
CH$LINK: COMPTOX DTXSID5023742

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.390 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 309.1121
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0ir3-0930000000-46947c3d81a7ea2b45a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0277 C7H5O2+ 1 121.0284 -5.66
  122.0307 C6[13]CH5O2+ 1 122.0323 -12.84
  128.0606 C10H8+ 1 128.0621 -11.04
  129.0326 C9H5O+ 1 129.0335 -6.62
  129.0687 C10H9+ 1 129.0699 -8.85
  130.0394 C9H6O+ 1 130.0413 -15.1
  130.0727 C9[13]CH9+ 1 130.0738 -8.07
  131.0481 C9H7O+ 1 131.0491 -8.32
  132.0507 C8[13]CH7O+ 1 132.053 -18.08
  145.0273 C9H5O2+ 1 145.0284 -7.53
  147.0791 C10H11O+ 1 147.0804 -9.28
  148.0826 C9[13]CH11O+ 1 148.0843 -11.54
  152.0608 C12H8+ 1 152.0621 -7.9
  153.0685 C12H9+ 1 153.0699 -9.25
  154.0756 C12H10+ 1 154.0777 -13.59
  155.0844 C12H11+ 1 155.0855 -7.4
  156.0876 C11[13]CH11+ 1 156.0894 -11.62
  157.0274 C10H5O2+ 1 157.0284 -6.59
  158.0295 C9[13]CH5O2+ 1 158.0323 -17.96
  163.0379 C9H7O3+ 1 163.039 -6.83
  164.041 C8[13]CH7O3+ 1 164.0429 -11.15
  165.0427 C7[13]C2H7O3+ 1 165.0462 -21.32
  165.0688 C13H9+ 1 165.0699 -6.66
  166.0736 C12[13]CH9+ 1 166.0738 -0.8
  167.0843 C13H11+ 1 167.0855 -7.55
  168.0871 C12[13]CH11+ 1 168.0894 -13.65
  171.079 C12H11O+ 1 171.0804 -8.6
  173.0221 C10H5O3+ 1 173.0233 -7.18
  174.0252 C9[13]CH5O3+ 1 174.0272 -11.36
  175.0375 C10H7O3+ 1 175.039 -8.21
  177.0688 C14H9+ 1 177.0699 -6.29
  178.0766 C14H10+ 1 178.0777 -6.17
  179.0832 C14H11+ 1 179.0855 -12.78
  180.088 C13[13]CH11+ 1 180.0894 -8.07
  181.0643 C13H9O+ 1 181.0648 -2.83
  183.0795 C13H11O+ 1 183.0804 -5.29
  184.083 C12[13]CH11O+ 1 184.0843 -7.35
  189.0535 C11H9O3+ 1 189.0546 -5.81
  191.033 C10H7O4+ 1 191.0339 -4.75
  192.0363 C9[13]CH7O4+ 1 192.0378 -7.86
  193.0366 C10H7O3[18]O+ 1 193.0387 -10.77
  195.0794 C14H11O+ 1 195.0804 -5.34
  196.0826 C13[13]CH11O+ 1 196.0843 -8.94
  205.0638 C15H9O+ 1 205.0648 -5.03
  206.0681 C14[13]CH9O+ 1 206.0687 -2.82
  207.0791 C15H11O+ 1 207.0804 -6.27
  223.0745 C15H11O2+ 1 223.0754 -4.05
  224.0773 C14[13]CH11O2+ 1 224.0793 -8.71
  233.0593 C16H9O2+ 1 233.0597 -1.93
  234.0624 C15[13]CH9O2+ 1 234.0636 -5.02
  249.0531 C16H9O3+ 1 249.0546 -6.14
  250.0614 C16H10O3+ 1 250.0624 -4.07
  251.0699 C16H11O3+ 1 251.0703 -1.61
  252.0731 C15[13]CH11O3+ 1 252.0742 -4.34
  253.0756 C14[13]C2H11O3+ 1 253.0775 -7.77
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  121.0277 133996 328
  122.0307 10544 25
  128.0606 8884 21
  129.0326 4324 10
  129.0687 23724 58
  130.0394 2264 5
  130.0727 2484 6
  131.0481 37944 93
  132.0507 4288 10
  145.0273 4972 12
  147.0791 22124 54
  148.0826 2704 6
  152.0608 7064 17
  153.0685 7844 19
  154.0756 4028 9
  155.0844 119736 293
  156.0876 15020 36
  157.0274 14440 35
  158.0295 2088 5
  163.0379 407580 999
  164.041 32068 78
  165.0427 2856 7
  165.0688 18272 44
  166.0736 4164 10
  167.0843 35616 87
  168.0871 4604 11
  171.079 4372 10
  173.0221 59752 146
  174.0252 6652 16
  175.0375 8016 19
  177.0688 5428 13
  178.0766 25780 63
  179.0832 14188 34
  180.088 2456 6
  181.0643 3164 7
  183.0795 122552 300
  184.083 14972 36
  189.0535 10124 24
  191.033 217072 532
  192.0363 18736 45
  193.0366 2084 5
  195.0794 11260 27
  196.0826 2160 5
  205.0638 24712 60
  206.0681 4496 11
  207.0791 3508 8
  223.0745 92596 226
  224.0773 12664 31
  233.0593 28948 70
  234.0624 7412 18
  249.0531 5880 14
  250.0614 2456 6
  251.0699 298020 730
  252.0731 45516 111
  253.0756 4652 11
//