ACCESSION: MSBNK-LCSB-LU037756
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 377
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4721
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4716
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 308.1049
CH$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
D08682
CH$LINK: PUBCHEM
CID:54678486
CH$LINK: INCHIKEY
PJVWKTKQMONHTI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10442445
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.443 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 307.0976
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82125410.24219
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-066r-7900000000-30038d7e0e38727227f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0396 C5H5- 1 65.0397 -0.45
83.0138 C4H3O2- 1 83.0139 -0.42
89.0398 C7H5- 1 89.0397 1.14
93.0346 C6H5O- 1 93.0346 0.58
95.0138 C5H3O2- 1 95.0139 -0.2
101.0397 C8H5- 1 101.0397 0.58
108.0217 C6H4O2- 1 108.0217 0.56
115.0554 C9H7- 1 115.0553 0.79
117.0346 C8H5O- 1 117.0346 0.34
119.0503 C8H7O- 1 119.0502 0.53
135.0452 C8H7O2- 1 135.0452 0.54
141.0711 C11H9- 1 141.071 0.62
143.0504 C10H7O- 1 143.0502 1.24
145.0295 C9H5O2- 1 145.0295 0.16
145.0662 C10H9O- 1 145.0659 2.1
161.0245 C9H5O3- 1 161.0244 0.74
193.0659 C14H9O- 1 193.0659 -0.03
195.0821 C14H11O- 1 195.0815 2.9
205.0658 C15H9O- 1 205.0659 -0.61
206.0742 C15H10O- 1 206.0737 2.44
219.0819 C16H11O- 1 219.0815 1.88
221.0615 C15H9O2- 1 221.0608 2.95
249.0557 C16H9O3- 1 249.0557 0.05
250.064 C16H10O3- 1 250.0635 1.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0346 3792071.2 825
65.0396 15442.8 3
83.0138 52547.8 11
89.0398 17263.3 3
93.0346 321029.3 69
95.0138 23336.9 5
101.0397 152148.3 33
108.0217 21441.8 4
115.0554 44756.4 9
117.0346 4591439 999
119.0503 31519.1 6
135.0452 12927.6 2
141.0711 25712.7 5
143.0504 25573.7 5
145.0295 11181.4 2
145.0662 8948.9 1
161.0245 153790.1 33
193.0659 91451.5 19
195.0821 14896.9 3
205.0658 37623.4 8
206.0742 11936.8 2
219.0819 20959 4
221.0615 17118.5 3
249.0557 42590.9 9
250.064 9168.6 1
//
