ACCESSION: MSBNK-LCSB-LU037704
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 60; 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 9163
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9159
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 17.456 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14614050
MS$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$SPLASH: splash10-03kc-0910000000-d85014be872c38717a78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.93
53.0386 C4H5+ 1 53.0386 0.53
55.0179 C3H3O+ 1 55.0178 0.4
65.0385 C5H5+ 1 65.0386 -0.89
68.997 C3HO2+ 1 68.9971 -0.82
69.0334 C4H5O+ 1 69.0335 -1.6
77.0388 C6H5+ 1 77.0386 2.29
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.14
83.0127 C4H3O2+ 1 83.0128 -1.02
89.0385 C7H5+ 1 89.0386 -0.48
90.0464 C7H6+ 1 90.0464 -0.37
91.0542 C7H7+ 1 91.0542 0.08
93.0335 C6H5O+ 1 93.0335 0.21
94.0414 C6H6O+ 1 94.0413 0.8
95.0492 C6H7O+ 1 95.0491 0.26
102.0462 C8H6+ 1 102.0464 -1.65
103.0542 C8H7+ 1 103.0542 -0.19
105.0336 C7H5O+ 1 105.0335 1.21
105.0699 C8H9+ 1 105.0699 -0.03
107.0491 C7H7O+ 1 107.0491 -0.16
109.065 C7H9O+ 1 109.0648 2.3
111.0441 C6H7O2+ 1 111.0441 0.62
115.0539 C9H7+ 1 115.0542 -2.55
117.0699 C9H9+ 1 117.0699 0.3
119.0492 C8H7O+ 1 119.0491 0.25
119.0855 C9H11+ 1 119.0855 0.18
121.0284 C7H5O2+ 1 121.0284 0
128.062 C10H8+ 1 128.0621 -0.07
129.0334 C9H5O+ 1 129.0335 -0.33
129.0699 C10H9+ 1 129.0699 -0.16
130.0413 C9H6O+ 1 130.0413 0.05
131.0492 C9H7O+ 1 131.0491 0.07
139.0389 C7H7O3+ 1 139.039 -0.19
141.0698 C11H9+ 1 141.0699 -0.78
143.0856 C11H11+ 1 143.0855 0.66
145.0282 C9H5O2+ 1 145.0284 -1.41
147.0804 C10H11O+ 1 147.0804 -0.17
149.0233 C8H5O3+ 1 149.0233 -0.32
152.0623 C12H8+ 1 152.0621 1.36
153.0698 C12H9+ 1 153.0699 -0.52
154.078 C12H10+ 1 154.0777 1.88
155.0855 C12H11+ 1 155.0855 -0.08
157.0279 C10H5O2+ 1 157.0284 -3.43
163.0389 C9H7O3+ 1 163.039 -0.15
164.026 C12H4O+ 1 164.0257 2.27
165.0698 C13H9+ 1 165.0699 -0.46
166.0776 C13H10+ 1 166.0777 -0.72
167.0855 C13H11+ 1 167.0855 -0.06
171.0806 C12H11O+ 1 171.0804 0.87
173.0234 C10H5O3+ 1 173.0233 0.37
175.0391 C10H7O3+ 1 175.039 0.49
176.0626 C14H8+ 1 176.0621 3.12
177.0699 C14H9+ 1 177.0699 0.28
178.0777 C14H10+ 1 178.0777 0.21
179.0855 C14H11+ 1 179.0855 -0.12
179.9846 C11O3+ 1 179.9842 2
181.0647 C13H9O+ 1 181.0648 -0.45
183.0805 C13H11O+ 1 183.0804 0.34
187.9896 C13O2+ 1 187.9893 1.85
189.0546 C11H9O3+ 1 189.0546 -0.26
191.0339 C10H7O4+ 1 191.0339 -0.01
195.0804 C14H11O+ 1 195.0804 0.02
203.9848 C13O3+ 1 203.9842 3.16
205.0497 C11H9O4+ 1 205.0495 0.62
205.0648 C15H9O+ 1 205.0648 0.26
206.0004 C13H2O3+ 1 205.9998 2.89
206.0723 C15H10O+ 1 206.0726 -1.49
207.0804 C15H11O+ 1 207.0804 -0.13
223.0754 C15H11O2+ 1 223.0754 0.15
233.0597 C16H9O2+ 1 233.0597 -0.02
234.0677 C16H10O2+ 1 234.0675 0.85
249.0544 C16H9O3+ 1 249.0546 -1.05
251.0702 C16H11O3+ 1 251.0703 -0.15
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
51.023 2226.7 1
53.0386 27211.7 13
55.0179 8946.1 4
65.0385 25918.5 12
68.997 45513.5 22
69.0334 5452.6 2
77.0388 14585.5 7
79.0542 6056.6 2
81.0335 2367 1
83.0127 3255.6 1
89.0385 8706.4 4
90.0464 3711.7 1
91.0542 123420.7 60
93.0335 21397.5 10
94.0414 5485.1 2
95.0492 260350.7 127
102.0462 4200.5 2
103.0542 73338.9 36
105.0336 24172.1 11
105.0699 18230.8 8
107.0491 14316.4 7
109.065 3759.3 1
111.0441 21311.3 10
115.0539 4583.9 2
117.0699 3783.6 1
119.0492 25481.7 12
119.0855 6618.3 3
121.0284 844219.3 415
128.062 30632.8 15
129.0334 13908 6
129.0699 223624 109
130.0413 8644.3 4
131.0492 243664.5 119
139.0389 30617 15
141.0698 8255.4 4
143.0856 8770.9 4
145.0282 17543.4 8
147.0804 164370.3 80
149.0233 3436.6 1
152.0623 10502.1 5
153.0698 27775.8 13
154.078 3085.5 1
155.0855 591355.8 290
157.0279 25673.6 12
163.0389 2032107.8 999
164.026 7091.8 3
165.0698 67605.5 33
166.0776 6811.3 3
167.0855 152992.1 75
171.0806 21768.3 10
173.0234 17783.7 8
175.0391 60216.6 29
176.0626 3965.4 1
177.0699 17494.7 8
178.0777 94135 46
179.0855 59832.3 29
179.9846 4891.7 2
181.0647 18027.9 8
183.0805 574104.8 282
187.9896 9151.4 4
189.0546 43631.4 21
191.0339 1084519.1 533
195.0804 54499.8 26
203.9848 26248.9 12
205.0497 23550.7 11
205.0648 99095.9 48
206.0004 8157.8 4
206.0723 4797 2
207.0804 14313.3 7
223.0754 288876.5 142
233.0597 108803 53
234.0677 7138.7 3
249.0544 18654.9 9
251.0702 700404.1 344
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