ACCESSION: MSBNK-UFZ-WANA0282155BE0PH
RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Warfarin
CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H16O4
CH$EXACT_MASS: 308.104858992
CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O
CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
CH$LINK: CAS
81-81-2
CH$LINK: CHEBI
87732
CH$LINK: KEGG
C01541
CH$LINK: PUBCHEM
CID:54678486
CH$LINK: INCHIKEY
PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10442445
CH$LINK: COMPTOX
DTXSID5023742
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min
MS$FOCUSED_ION: BASE_PEAK 309.1131
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0ir0-0930000000-e079ca501d9fe6a510a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9968 C3HO2+ 1 68.9971 -4.81
91.0542 C7H7+ 1 91.0542 -0.05
105.0697 C8H9+ 1 105.0699 -2.02
121.0284 C7H5O2+ 1 121.0284 -0.25
128.0615 C10H8+ 1 128.0621 -4.04
129.0699 C10H9+ 1 129.0699 -0.1
131.0491 C9H7O+ 1 131.0491 -0.38
147.0804 C10H11O+ 1 147.0804 -0.29
155.0855 C12H11+ 1 155.0855 -0.29
157.0284 C10H5O2+ 1 157.0284 -0.09
163.0389 C9H7O3+ 1 163.039 -0.16
165.0699 C13H9+ 1 165.0699 0.41
167.0855 C13H11+ 1 167.0855 0.12
171.0805 C12H11O+ 1 171.0804 0.19
173.0233 C10H5O3+ 1 173.0233 -0.32
175.0391 C10H7O3+ 1 175.039 0.74
178.0777 C14H10+ 1 178.0777 0.08
179.0857 C14H11+ 1 179.0855 1.2
183.0804 C13H11O+ 1 183.0804 0
189.0546 C11H9O3+ 1 189.0546 -0.16
191.0338 C10H7O4+ 1 191.0339 -0.25
195.0803 C14H11O+ 1 195.0804 -0.57
205.0489 C11H9O4+ 1 205.0495 -2.91
205.0647 C15H9O+ 1 205.0648 -0.44
207.0803 C15H11O+ 1 207.0804 -0.85
223.0753 C15H11O2+ 1 223.0754 -0.19
233.0598 C16H9O2+ 1 233.0597 0.35
251.0703 C16H11O3+ 1 251.0703 0.07
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
68.9968 1393.6 3
91.0542 8675.1 18
105.0697 3282.6 7
121.0284 87555.3 191
128.0615 1575.1 3
129.0699 28733.6 62
131.0491 42785.9 93
147.0804 66960.8 146
155.0855 57430.3 125
157.0284 10890.2 23
163.0389 457801.6 999
165.0699 6365 13
167.0855 18716.5 40
171.0805 8837.6 19
173.0233 87454.9 190
175.0391 6454.4 14
178.0777 9912.7 21
179.0857 11000.9 24
183.0804 126686 276
189.0546 9205.6 20
191.0338 109106.8 238
195.0803 8869.8 19
205.0489 2296.1 5
205.0647 13863.9 30
207.0803 3447.3 7
223.0753 64144.3 139
233.0598 21563.5 47
251.0703 396484.4 865
//
