ACCESSION: MSBNK-Eawag-EQ310356
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-014i-3900000000-b3363689da484b785cc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.03
83.014 C4H3O2- 1 83.0139 1.29
91.0554 C7H7- 1 91.0553 1.06
92.0269 C6H4O- 1 92.0268 1.59
93.0346 C6H5O- 1 93.0346 0.45
95.0138 C5H3O2- 1 95.0139 -0.56
101.0398 C8H5- 1 101.0397 0.85
108.0218 C6H4O2- 1 108.0217 0.94
115.0554 C9H7- 1 115.0553 0.23
117.0348 C8H5O- 1 117.0346 1.38
119.0503 C8H7O- 1 119.0502 0.43
129.0712 C10H9- 1 129.071 1.83
130.0424 C9H6O- 1 130.0424 0.05
141.0711 C11H9- 1 141.071 1.04
143.0501 C10H7O- 1 143.0502 -0.83
145.0296 C9H5O2- 1 145.0295 0.88
145.0661 C10H9O- 1 145.0659 1.53
161.0245 C9H5O3- 1 161.0244 0.64
193.0658 C14H9O- 1 193.0659 -0.61
195.0817 C14H11O- 1 195.0815 0.78
205.0665 C15H9O- 1 205.0659 2.74
206.0743 C15H10O- 1 206.0737 2.89
219.0819 C16H11O- 1 219.0815 1.7
221.0615 C15H9O2- 1 221.0608 3.06
245.0964 C18H13O- 1 245.0972 -3.1
249.0556 C16H9O3- 1 249.0557 -0.31
250.0647 C16H10O3- 1 250.0635 4.67
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0346 13846473.9 418
83.014 430291.6 13
91.0554 57435.6 1
92.0269 112627.9 3
93.0346 1865340.5 56
95.0138 98228.8 2
101.0398 996576.9 30
108.0218 145517.8 4
115.0554 357528.7 10
117.0348 33014334.6 999
119.0503 289235 8
129.0712 69026.2 2
130.0424 146259 4
141.0711 248984.3 7
143.0501 246033.9 7
145.0296 76427.1 2
145.0661 95551.8 2
161.0245 3251692.5 98
193.0658 730643.5 22
195.0817 144115.6 4
205.0665 327792.9 9
206.0743 371082.8 11
219.0819 279029.1 8
221.0615 97435.9 2
245.0964 65925.4 1
249.0556 488157.1 14
250.0647 246609.7 7
//
