ACCESSION: MSBNK-Eawag-EQ310303
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0w29-0960000000-233bcfe9953b197ac2e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.18
68.9971 C3HO2+ 1 68.9971 -0.37
77.0384 C6H5+ 1 77.0386 -1.77
91.0542 C7H7+ 1 91.0542 -0.62
95.0491 C6H7O+ 1 95.0491 -0.75
103.0542 C8H7+ 1 103.0542 -0.16
105.0335 C7H5O+ 1 105.0335 -0.2
105.0698 C8H9+ 1 105.0699 -1.02
119.0487 C8H7O+ 1 119.0491 -3.37
121.0283 C7H5O2+ 1 121.0284 -1.2
128.0621 C10H8+ 1 128.0621 0.61
129.0698 C10H9+ 1 129.0699 -0.9
131.0491 C9H7O+ 1 131.0491 -0.54
143.0853 C11H11+ 1 143.0855 -1.38
147.0804 C10H11O+ 1 147.0804 -0.55
155.0854 C12H11+ 1 155.0855 -0.75
157.0282 C10H5O2+ 1 157.0284 -1.12
163.0388 C9H7O3+ 1 163.039 -0.92
165.0697 C13H9+ 1 165.0699 -1.07
167.0856 C13H11+ 1 167.0855 0.62
171.0803 C12H11O+ 1 171.0804 -1.12
173.0227 C10H5O3+ 1 173.0233 -3.64
175.0389 C10H7O3+ 1 175.039 -0.35
178.0775 C14H10+ 1 178.0777 -1.3
179.0855 C14H11+ 1 179.0855 -0.32
183.0804 C13H11O+ 1 183.0804 -0.23
189.0547 C11H9O3+ 1 189.0546 0.21
191.0337 C10H7O4+ 1 191.0339 -0.76
195.0803 C14H11O+ 1 195.0804 -0.93
205.0648 C15H9O+ 1 205.0648 0.19
207.0804 C15H11O+ 1 207.0804 -0.3
223.0752 C15H11O2+ 1 223.0754 -0.65
233.0596 C16H9O2+ 1 233.0597 -0.67
249.0544 C16H9O3+ 1 249.0546 -0.97
251.0702 C16H11O3+ 1 251.0703 -0.44
291.1021 C19H15O3+ 1 291.1016 1.78
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0385 864120.6 2
68.9971 1108149.8 3
77.0384 382710.7 1
91.0542 3776640.4 12
95.0491 2832935.7 9
103.0542 349835.4 1
105.0335 325468.8 1
105.0698 1053233.7 3
119.0487 402048.7 1
121.0283 17649676.4 59
128.0621 459493.7 1
129.0698 11849497.7 39
131.0491 9857153.4 33
143.0853 304060.2 1
147.0804 42197146.6 141
155.0854 7137248.7 24
157.0282 1033920.4 3
163.0388 260532822.2 876
165.0697 943023.1 3
167.0856 2719946.8 9
171.0803 4094046.3 13
173.0227 352118.1 1
175.0389 4232821 14
178.0775 1231380.3 4
179.0855 1756619.8 5
183.0804 31599487.1 106
189.0547 4680499.9 15
191.0337 59949422.2 201
195.0803 2780458.5 9
205.0648 4117634.8 13
207.0804 986083.3 3
223.0752 14221206.8 47
233.0596 5768020.2 19
249.0544 480418.8 1
251.0702 296868121.1 999
291.1021 1711101.5 5
//
