ACCESSION: MSBNK-Eawag-EQ310355
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 307.0978
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$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$SPLASH: splash10-014i-3910000000-ea0be1513d2607bacd56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.03
83.0139 C4H3O2- 1 83.0139 0.69
91.0554 C7H7- 1 91.0553 0.29
92.0267 C6H4O- 1 92.0268 -0.25
93.0346 C6H5O- 1 93.0346 0.23
95.0137 C5H3O2- 1 95.0139 -1.4
101.0398 C8H5- 1 101.0397 0.85
108.0216 C6H4O2- 1 108.0217 -0.72
115.0554 C9H7- 1 115.0553 0.49
117.0348 C8H5O- 1 117.0346 1.38
119.0503 C8H7O- 1 119.0502 0.35
130.0424 C9H6O- 1 130.0424 0.13
133.0659 C9H9O- 1 133.0659 0.01
135.0453 C8H7O2- 1 135.0452 1.38
141.071 C11H9- 1 141.071 0.11
143.0503 C10H7O- 1 143.0502 0.15
145.0297 C9H5O2- 1 145.0295 1.57
145.0659 C10H9O- 1 145.0659 -0.06
157.066 C11H9O- 1 157.0659 0.58
161.0245 C9H5O3- 1 161.0244 0.45
193.0661 C14H9O- 1 193.0659 0.89
195.0817 C14H11O- 1 195.0815 0.67
205.0661 C15H9O- 1 205.0659 1.03
206.0738 C15H10O- 1 206.0737 0.32
219.0819 C16H11O- 1 219.0815 1.79
221.0612 C15H9O2- 1 221.0608 1.93
221.0976 C16H13O- 1 221.0972 1.68
222.0695 C15H10O2- 1 222.0686 3.79
223.077 C15H11O2- 1 223.0765 2.5
233.098 C17H13O- 1 233.0972 3.48
249.056 C16H9O3- 1 249.0557 1.17
250.0636 C16H10O3- 1 250.0635 0.11
261.0928 C18H13O2- 1 261.0921 2.52
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.0346 14827926.2 413
83.0139 711439.1 19
91.0554 69033.5 1
92.0267 241410.8 6
93.0346 1941199.8 54
95.0137 67971 1
101.0398 735267.2 20
108.0216 81100.4 2
115.0554 233712.3 6
117.0348 35823818.2 999
119.0503 301814.3 8
130.0424 652472.1 18
133.0659 91155.6 2
135.0453 90675.8 2
141.071 267974 7
143.0503 303918.5 8
145.0297 77913.2 2
145.0659 137734.9 3
157.066 261401.9 7
161.0245 11669121.6 325
193.0661 447730.8 12
195.0817 905242.8 25
205.0661 486347.2 13
206.0738 2219005.2 61
219.0819 406490.1 11
221.0612 378571.8 10
221.0976 142733.8 3
222.0695 239885.5 6
223.077 264654.9 7
233.098 103556.5 2
249.056 384370.6 10
250.0636 3758313.1 104
261.0928 141831.7 3
//
