ACCESSION: MSBNK-Eawag-EQ310305
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-022c-1910000000-f27bbbf43d732d25ca75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0387 C4H5+ 1 53.0386 2.33
55.0179 C3H3O+ 1 55.0178 0.16
65.0385 C5H5+ 1 65.0386 -1.02
68.997 C3HO2+ 1 68.9971 -1.39
77.0384 C6H5+ 1 77.0386 -2.16
79.0542 C6H7+ 1 79.0542 -0.34
89.0385 C7H5+ 1 89.0386 -0.97
91.0541 C7H7+ 1 91.0542 -0.95
93.0334 C6H5O+ 1 93.0335 -0.98
95.0491 C6H7O+ 1 95.0491 -0.75
102.0461 C8H6+ 1 102.0464 -3.35
103.0542 C8H7+ 1 103.0542 -0.45
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.04
105.0698 C8H9+ 1 105.0699 -0.54
107.049 C7H7O+ 1 107.0491 -0.85
111.044 C6H7O2+ 1 111.0441 -0.41
115.0541 C9H7+ 1 115.0542 -0.93
119.049 C8H7O+ 1 119.0491 -0.77
121.0283 C7H5O2+ 1 121.0284 -0.87
128.0619 C10H8+ 1 128.0621 -1.11
129.0332 C9H5O+ 1 129.0335 -2.26
129.0698 C10H9+ 1 129.0699 -0.59
130.0413 C9H6O+ 1 130.0413 0.18
131.0491 C9H7O+ 1 131.0491 -0.62
139.0389 C7H7O3+ 1 139.039 -0.51
141.0697 C11H9+ 1 141.0699 -1.47
143.0854 C11H11+ 1 143.0855 -1.17
145.0285 C9H5O2+ 1 145.0284 0.37
145.0647 C10H9O+ 1 145.0648 -0.35
147.0803 C10H11O+ 1 147.0804 -0.96
152.062 C12H8+ 1 152.0621 -0.14
153.0698 C12H9+ 1 153.0699 -0.57
154.0778 C12H10+ 1 154.0777 0.31
155.0854 C12H11+ 1 155.0855 -0.88
157.0283 C10H5O2+ 1 157.0284 -0.93
163.0388 C9H7O3+ 1 163.039 -0.86
165.0697 C13H9+ 1 165.0699 -0.83
166.0776 C13H10+ 1 166.0777 -0.43
167.0854 C13H11+ 1 167.0855 -0.7
171.08 C12H11O+ 1 171.0804 -2.4
175.0388 C10H7O3+ 1 175.039 -0.8
176.0614 C14H8+ 1 176.0621 -3.76
177.0697 C14H9+ 1 177.0699 -0.83
178.0775 C14H10+ 1 178.0777 -1.13
179.0854 C14H11+ 1 179.0855 -0.6
181.0645 C13H9O+ 1 181.0648 -1.33
183.0804 C13H11O+ 1 183.0804 -0.34
189.0546 C11H9O3+ 1 189.0546 -0.27
191.0337 C10H7O4+ 1 191.0339 -0.71
193.0762 C13H9N2+ 1 193.076 0.96
194.0729 C14H10O+ 1 194.0726 1.62
195.0803 C14H11O+ 1 195.0804 -0.83
205.0647 C15H9O+ 1 205.0648 -0.45
206.0728 C15H10O+ 1 206.0726 0.94
207.08 C15H11O+ 1 207.0804 -2.08
223.0753 C15H11O2+ 1 223.0754 -0.43
233.0596 C16H9O2+ 1 233.0597 -0.67
234.0673 C16H10O2+ 1 234.0675 -1.16
249.0544 C16H9O3+ 1 249.0546 -0.81
251.0701 C16H11O3+ 1 251.0703 -0.52
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.0022 258823.6 2
53.0387 294177.6 2
55.0179 281711.6 2
65.0385 8197295.5 70
68.997 5353936.3 45
77.0384 3788260 32
79.0542 626367.8 5
89.0385 1074195.2 9
91.0541 14524873.3 124
93.0334 6160320.8 52
95.0491 44666108.1 383
102.0461 935806.5 8
103.0542 16084256.5 138
105.0335 2549571.7 21
105.0447 4472930.7 38
105.0698 1172509.7 10
107.049 865869.5 7
111.044 5662717.6 48
115.0541 831942.7 7
119.049 2596778.1 22
121.0283 110835271 951
128.0619 3983386.4 34
129.0332 2964160.3 25
129.0698 15420196.1 132
130.0413 2018716 17
131.0491 19427328.6 166
139.0389 4649287.8 39
141.0697 908632.9 7
143.0854 373327.9 3
145.0285 2838363.6 24
145.0647 497904.3 4
147.0803 6445178.9 55
152.062 3218858 27
153.0698 5007281.3 42
154.0778 1475046.4 12
155.0854 62010345.4 532
157.0283 5212782.2 44
163.0388 116411425.6 999
165.0697 9467930.1 81
166.0776 1496986.6 12
167.0854 17690243.1 151
171.08 1306807.7 11
175.0388 4732862.2 40
176.0614 342106.1 2
177.0697 2484390.4 21
178.0775 12666550.1 108
179.0854 3896159.9 33
181.0645 1856352.7 15
183.0804 36159333 310
189.0546 2032832.8 17
191.0337 82056609.2 704
193.0762 248138.4 2
194.0729 354877 3
195.0803 4418088.8 37
205.0647 8705211.8 74
206.0728 353985.7 3
207.08 1112345.6 9
223.0753 26278461.7 225
233.0596 9626153.4 82
234.0673 1011491.9 8
249.0544 3149044.1 27
251.0701 30507870 261
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