ACCESSION: MSBNK-Eawag-EQ310354
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0j4i-2950000000-aee6ed2ab68653815fa5
PK$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
91.0555 C7H7- 1 91.0553 1.83
92.0269 C6H4O- 1 92.0268 1.38
93.0346 C6H5O- 1 93.0346 0.66
101.0397 C8H5- 1 101.0397 0.66
108.0217 C6H4O2- 1 108.0217 0.3
115.0555 C9H7- 1 115.0553 1.27
117.0348 C8H5O- 1 117.0346 1.38
119.0502 C8H7O- 1 119.0502 -0.49
129.071 C10H9- 1 129.071 0.51
130.0424 C9H6O- 1 130.0424 -0.1
133.066 C9H9O- 1 133.0659 1.06
135.0454 C8H7O2- 1 135.0452 1.68
141.0711 C11H9- 1 141.071 1.04
143.0502 C10H7O- 1 143.0502 -0.41
145.066 C10H9O- 1 145.0659 0.63
157.066 C11H9O- 1 157.0659 0.52
161.0245 C9H5O3- 1 161.0244 0.51
187.0764 C12H11O2- 1 187.0765 -0.39
193.066 C14H9O- 1 193.0659 0.47
195.0816 C14H11O- 1 195.0815 0.57
205.0661 C15H9O- 1 205.0659 0.89
206.0738 C15H10O- 1 206.0737 0.52
219.0816 C16H11O- 1 219.0815 0.33
221.0608 C15H9O2- 1 221.0608 0.12
221.0973 C16H13O- 1 221.0972 0.46
222.0687 C15H10O2- 1 222.0686 0.41
223.0765 C15H11O2- 1 223.0765 0.3
233.0975 C17H13O- 1 233.0972 1.34
245.098 C18H13O- 1 245.0972 3.23
248.0851 C17H12O2- 1 248.0843 3.35
249.0558 C16H9O3- 1 249.0557 0.49
250.0637 C16H10O3- 1 250.0635 0.51
261.092 C18H13O2- 1 261.0921 -0.4
282.0534 C16H10O5- 1 282.0534 0.13
307.098 C19H15O4- 1 307.0976 1.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
57.0346 16520043.5 404
83.0139 1134538.8 27
91.0555 125455.9 3
92.0269 105972.4 2
93.0346 1990709.3 48
101.0397 290942.4 7
108.0217 102611.9 2
115.0555 95390.7 2
117.0348 30667799.6 751
119.0502 320177.6 7
129.071 68878.2 1
130.0424 938345.6 22
133.066 638383 15
135.0454 285208.2 6
141.0711 94216.9 2
143.0502 118678.1 2
145.066 292420.8 7
157.066 736025.8 18
161.0245 40763660.2 999
187.0764 145237.9 3
193.066 331226.7 8
195.0816 1312683.1 32
205.0661 395054.1 9
206.0738 4035853.5 98
219.0816 438246.9 10
221.0608 822579.2 20
221.0973 646508.5 15
222.0687 958865.3 23
223.0765 1775203.5 43
233.0975 121117.7 2
245.098 138382.9 3
248.0851 81167.8 1
249.0558 425233.4 10
250.0637 37062322.4 908
261.092 491551.4 12
282.0534 84636.7 2
307.098 151380.3 3
//
