ACCESSION: MSBNK-Eawag-EQ310306
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-00di-2900000000-6a771498c71c921d1c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
53.0022 C3HO+ 1 53.0022 0.17
53.0387 C4H5+ 1 53.0386 2.33
55.0178 C3H3O+ 1 55.0178 -0.75
65.0385 C5H5+ 1 65.0386 -1.02
68.997 C3HO2+ 1 68.9971 -1.24
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 -0.97
89.0384 C7H5+ 1 89.0386 -1.98
91.0541 C7H7+ 1 91.0542 -1.39
93.0334 C6H5O+ 1 93.0335 -1.09
95.049 C6H7O+ 1 95.0491 -1.07
102.0462 C8H6+ 1 102.0464 -1.98
103.0541 C8H7+ 1 103.0542 -0.84
105.0334 C7H5O+ 1 105.0335 -0.96
105.0447 C6H5N2+ 1 105.0447 -0.52
105.0697 C8H9+ 1 105.0699 -1.3
107.049 C7H7O+ 1 107.0491 -1.79
111.0439 C6H7O2+ 1 111.0441 -0.95
115.0541 C9H7+ 1 115.0542 -1.36
119.049 C8H7O+ 1 119.0491 -1.19
121.0283 C7H5O2+ 1 121.0284 -1.12
128.0619 C10H8+ 1 128.0621 -1.11
129.0334 C9H5O+ 1 129.0335 -1.09
129.0697 C10H9+ 1 129.0699 -0.98
130.0413 C9H6O+ 1 130.0413 -0.28
131.049 C9H7O+ 1 131.0491 -0.77
139.0388 C7H7O3+ 1 139.039 -1.15
141.0697 C11H9+ 1 141.0699 -1.54
145.0283 C9H5O2+ 1 145.0284 -0.38
145.065 C10H9O+ 1 145.0648 1.16
147.0802 C10H11O+ 1 147.0804 -1.44
152.0619 C12H8+ 1 152.0621 -0.73
153.0697 C12H9+ 1 153.0699 -1.02
154.0776 C12H10+ 1 154.0777 -0.92
155.0853 C12H11+ 1 155.0855 -1.33
157.0283 C10H5O2+ 1 157.0284 -0.99
163.0388 C9H7O3+ 1 163.039 -1.11
165.0697 C13H9+ 1 165.0699 -0.83
166.0776 C13H10+ 1 166.0777 -0.79
167.0854 C13H11+ 1 167.0855 -1.06
173.0229 C10H5O3+ 1 173.0233 -2.26
175.0388 C10H7O3+ 1 175.039 -1.03
176.0619 C14H8+ 1 176.0621 -0.75
177.0698 C14H9+ 1 177.0699 -0.66
178.0775 C14H10+ 1 178.0777 -1.36
179.0855 C14H11+ 1 179.0855 -0.04
181.0649 C13H9O+ 1 181.0648 0.66
183.0803 C13H11O+ 1 183.0804 -0.66
189.0546 C11H9O3+ 1 189.0546 -0.06
191.0337 C10H7O4+ 1 191.0339 -1.13
193.0756 C13H9N2+ 1 193.076 -1.99
194.0725 C14H10O+ 1 194.0726 -0.39
195.0801 C14H11O+ 1 195.0804 -1.75
205.0647 C15H9O+ 1 205.0648 -0.45
207.0805 C15H11O+ 1 207.0804 0.09
223.0751 C15H11O2+ 1 223.0754 -1.15
233.0595 C16H9O2+ 1 233.0597 -1.06
234.0671 C16H10O2+ 1 234.0675 -1.67
249.0543 C16H9O3+ 1 249.0546 -1.13
251.0699 C16H11O3+ 1 251.0703 -1.48
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
51.0229 338424.4 2
53.0022 379840.4 2
53.0387 1128364.1 6
55.0178 181623.9 1
65.0385 28182091.2 169
68.997 9756143.2 58
77.0385 5189849.5 31
79.0542 2460906.2 14
89.0384 3743406.8 22
91.0541 20308704.1 122
93.0334 14945545.3 89
95.049 77378238.8 465
102.0462 1795614.4 10
103.0541 29011912.3 174
105.0334 1999151.4 12
105.0447 8999733 54
105.0697 1159376.7 6
107.049 1022922.8 6
111.0439 14756800.2 88
115.0541 2474188.1 14
119.049 4590545.7 27
121.0283 166053162.3 999
128.0619 7713753.7 46
129.0334 5483640.6 32
129.0446 1699190.214 10
129.0697 10525699.6 63
130.0413 2109378 12
131.049 11718617.4 70
139.0388 5409220.7 32
141.0697 1159896.1 6
145.0283 3166587.4 19
145.065 1649104 9
147.0802 2226599.8 13
152.0619 9781867.9 58
153.0697 10399292.4 62
154.0776 3844656.7 23
155.0853 51814367.3 311
157.0283 3243861.9 19
163.0388 52696234.5 317
165.0697 14654957.4 88
166.0776 2385561.7 14
167.0854 16772000.4 100
173.0229 990284.4 5
175.0388 3035305.8 18
176.0619 2665391 16
177.0698 4159990 25
178.0775 18877349.6 113
179.0855 1303319.5 7
181.0649 1589438.3 9
183.0803 8518189.4 51
189.0546 942803.1 5
191.0337 39109039.7 235
193.0756 237713.7 1
194.0725 314356.7 1
195.0801 2533158.7 15
205.0647 10306131 62
207.0805 307321.4 1
223.0751 11551128.4 69
233.0595 4300670.3 25
234.0671 481285.8 2
249.0543 1750458.1 10
251.0699 3031512.8 18
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