ACCESSION: MSBNK-Athens_Univ-AU241506
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 9.373 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$FOCUSED_ION: BASE_PEAK 309.1127
MS$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: splash10-0w29-0890000000-49a1c3f8f8933a66d059
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.27
121.0282 C7H5O2+ 1 121.0284 -1.52
129.0693 C10H9+ 1 129.0699 -4.41
131.0488 C9H7O+ 1 131.0491 -2.67
147.0798 C10H11O+ 1 147.0804 -4.46
148.0829 C9[13]CH11O+ 1 148.0843 -9.46
155.0846 C12H11+ 1 155.0855 -6.09
163.038 C9H7O3+ 1 163.039 -6.16
164.0415 C8[13]CH7O3+ 1 164.0429 -8.67
165.0432 C9H7O2[18]O+ 1 165.0438 -3.24
167.0845 C13H11+ 1 167.0855 -6.26
171.08 C12H11O+ 1 171.0804 -2.61
173.0225 C10H5O3+ 1 173.0233 -4.99
175.0383 C10H7O3+ 1 175.039 -4.01
178.0767 C14H10+ 1 178.0777 -5.56
183.08 C13H11O+ 1 183.0804 -2.51
184.0835 C12[13]CH11O+ 1 184.0843 -4.8
189.0537 C11H9O3+ 1 189.0546 -4.98
191.0334 C10H7O4+ 1 191.0339 -2.68
192.0369 C9[13]CH7O4+ 1 192.0378 -4.83
205.0637 C15H9O+ 1 205.0648 -5.28
223.075 C15H11O2+ 1 223.0754 -1.45
224.0783 C14[13]CH11O2+ 1 224.0793 -4.41
233.0591 C16H9O2+ 1 233.0597 -2.8
251.0699 C16H11O3+ 1 251.0703 -1.49
252.0736 C15[13]CH11O3+ 1 252.0742 -2.46
253.0763 C14[13]C2H11O3+ 1 253.0775 -4.92
291.1016 C19H15O3+ 1 291.1016 0.07
309.1138 C19H17O4+ 1 309.1121 5.44
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
91.0543 4484 5
121.0282 27216 34
129.0693 14468 18
131.0488 13820 17
147.0798 70368 88
148.0829 7012 8
155.0846 17636 22
163.038 553396 698
164.0415 53648 67
165.0432 4336 5
167.0845 4740 5
171.08 5052 6
173.0225 18112 22
175.0383 5384 6
178.0767 4012 5
183.08 47160 59
184.0835 6372 8
189.0537 9524 12
191.0334 71232 89
192.0369 7308 9
205.0637 4480 5
223.075 27172 34
224.0783 4316 5
233.0591 9396 11
251.0699 791832 999
252.0736 135316 170
253.0763 11604 14
291.1016 8912 11
309.1138 10316 13
//
