ACCESSION: MSBNK-Eawag-EQ310353
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-0w29-1980000000-b9b645955d4e44cad64a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.2
83.0139 C4H3O2- 1 83.0139 0.81
93.0346 C6H5O- 1 93.0346 0.13
101.0397 C8H5- 1 101.0397 0.75
108.0219 C6H4O2- 1 108.0217 1.78
117.0348 C8H5O- 1 117.0346 1.38
119.0502 C8H7O- 1 119.0502 -0.24
130.0424 C9H6O- 1 130.0424 0.05
133.066 C9H9O- 1 133.0659 0.91
135.0455 C8H7O2- 1 135.0452 2.42
157.0661 C11H9O- 1 157.0659 1.09
161.0245 C9H5O3- 1 161.0244 0.45
187.0766 C12H11O2- 1 187.0765 0.95
193.0659 C14H9O- 1 193.0659 0.22
195.0818 C14H11O- 1 195.0815 1.49
205.0658 C15H9O- 1 205.0659 -0.43
206.0737 C15H10O- 1 206.0737 -0.07
219.0816 C16H11O- 1 219.0815 0.1
221.0612 C15H9O2- 1 221.0608 1.8
221.0974 C16H13O- 1 221.0972 0.78
222.0687 C15H10O2- 1 222.0686 0.55
223.0765 C15H11O2- 1 223.0765 0.17
245.0974 C18H13O- 1 245.0972 0.98
247.0765 C17H11O2- 1 247.0765 0.27
248.0844 C17H12O2- 1 248.0843 0.37
250.0637 C16H10O3- 1 250.0635 0.47
261.0921 C18H13O2- 1 261.0921 0.06
263.1084 C18H15O2- 1 263.1078 2.46
282.0538 C16H10O5- 1 282.0534 1.55
289.0872 C19H13O3- 1 289.087 0.6
307.0978 C19H15O4- 1 307.0976 0.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0346 13739545 177
83.0139 1032406.9 13
93.0346 1654572.2 21
101.0397 138427.4 1
108.0219 78326 1
117.0348 16528304.4 213
119.0502 309436.1 3
130.0424 352053.9 4
133.066 1119864.5 14
135.0455 112395.8 1
157.0661 1005680.7 12
161.0245 68215544.4 880
187.0766 335526.6 4
193.0659 81286.3 1
195.0818 521043.3 6
205.0658 124824.8 1
206.0737 2669187 34
219.0816 217296.4 2
221.0612 706683.1 9
221.0974 753375.8 9
222.0687 817873.4 10
223.0765 3152522.4 40
245.0974 102202 1
247.0765 141843.3 1
248.0844 241198.8 3
250.0637 77376440.9 999
261.0921 784648.1 10
263.1084 124434.3 1
282.0538 305994.6 3
289.0872 289089.6 3
307.0978 3608044.9 46
//
