ACCESSION: MSBNK-LCSB-LU037706
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 9106
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9104
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.456 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15735028.625
MS$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$SPLASH: splash10-00di-4900000000-47d91f0842b7fbbdf770
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.04
51.0229 C4H3+ 1 51.0229 -0.56
53.0022 C3HO+ 1 53.0022 -0.1
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.26
63.023 C5H3+ 1 63.0229 0.93
65.0385 C5H5+ 1 65.0386 -0.42
68.9971 C3HO2+ 1 68.9971 -0.6
77.0385 C6H5+ 1 77.0386 -0.78
79.0542 C6H7+ 1 79.0542 -0.28
81.0334 C5H5O+ 1 81.0335 -0.9
89.0386 C7H5+ 1 89.0386 -0.05
90.0465 C7H6+ 1 90.0464 1.58
91.0542 C7H7+ 1 91.0542 0.16
93.0335 C6H5O+ 1 93.0335 0.54
94.0413 C6H6O+ 1 94.0413 0.31
95.0492 C6H7O+ 1 95.0491 0.1
98.0363 C5H6O2+ 1 98.0362 0.74
102.0464 C8H6+ 1 102.0464 0.44
103.0542 C8H7+ 1 103.0542 0.11
105.0337 C7H5O+ 1 105.0335 1.57
107.0491 C7H7O+ 1 107.0491 -0.02
109.0648 C7H9O+ 1 109.0648 0.27
111.0441 C6H7O2+ 1 111.0441 0.14
115.0542 C9H7+ 1 115.0542 -0.03
117.0333 C8H5O+ 1 117.0335 -1.51
117.07 C9H9+ 1 117.0699 0.89
118.0414 C8H6O+ 1 118.0413 0.73
119.0492 C8H7O+ 1 119.0491 0.76
121.0284 C7H5O2+ 1 121.0284 0.19
123.9952 C9O+ 1 123.9944 6.97
125.0596 C7H9O2+ 1 125.0597 -0.6
128.062 C10H8+ 1 128.0621 -0.07
129.0334 C9H5O+ 1 129.0335 -0.33
129.0698 C10H9+ 1 129.0699 -0.4
130.0413 C9H6O+ 1 130.0413 0.17
131.0492 C9H7O+ 1 131.0491 0.07
139.039 C7H7O3+ 1 139.039 0.36
141.0697 C11H9+ 1 141.0699 -0.99
145.0284 C9H5O2+ 1 145.0284 -0.04
145.0647 C10H9O+ 1 145.0648 -0.84
147.0803 C10H11O+ 1 147.0804 -1
147.9948 C11O+ 1 147.9944 3.24
149.0232 C8H5O3+ 1 149.0233 -0.73
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 -0.12
154.0777 C12H10+ 1 154.0777 -0.2
155.0855 C12H11+ 1 155.0855 -0.08
156.0566 C11H8O+ 1 156.057 -2.26
157.0285 C10H5O2+ 1 157.0284 0.55
163.039 C9H7O3+ 1 163.039 -0.05
163.9902 C11O2+ 1 163.9893 5.57
165.0699 C13H9+ 1 165.0699 0.28
166.0776 C13H10+ 1 166.0777 -0.35
167.0855 C13H11+ 1 167.0855 0.03
169.0648 C12H9O+ 1 169.0648 0.3
175.039 C10H7O3+ 1 175.039 0.32
175.99 C12O2+ 1 175.9893 4
176.0621 C14H8+ 1 176.0621 0.18
177.0699 C14H9+ 1 177.0699 0.02
178.0777 C14H10+ 1 178.0777 -0.05
179.0854 C14H11+ 1 179.0855 -0.63
179.9846 C11O3+ 1 179.9842 2.08
181.0646 C13H9O+ 1 181.0648 -0.79
183.0805 C13H11O+ 1 183.0804 0.26
187.9897 C13O2+ 1 187.9893 2.42
191.0339 C10H7O4+ 1 191.0339 -0.09
194.0725 C14H10O+ 1 194.0726 -0.79
195.0807 C14H11O+ 1 195.0804 1.12
203.9848 C13O3+ 1 203.9842 2.86
205.0649 C15H9O+ 1 205.0648 0.34
206.0001 C13H2O3+ 1 205.9998 1.41
206.0728 C15H10O+ 1 206.0726 0.66
221.0598 C15H9O2+ 1 221.0597 0.45
223.0755 C15H11O2+ 1 223.0754 0.63
233.0596 C16H9O2+ 1 233.0597 -0.61
234.0676 C16H10O2+ 1 234.0675 0.13
249.0547 C16H9O3+ 1 249.0546 0.36
251.0704 C16H11O3+ 1 251.0703 0.64
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0152 8170.3 4
51.0229 4585.5 2
53.0022 22882.6 11
53.0386 154833.4 80
55.0179 18230.4 9
63.023 7164.6 3
65.0385 705089.1 366
68.9971 181168.3 94
77.0385 76002.4 39
79.0542 39554.5 20
81.0334 17975.3 9
89.0386 56695 29
90.0465 3653 1
91.0542 290977.7 151
93.0335 218683.5 113
94.0413 27753.6 14
95.0492 726049.4 377
98.0363 13146.3 6
102.0464 43075.7 22
103.0542 427419.4 222
105.0337 30739.9 15
107.0491 15358.4 7
109.0648 6518.7 3
111.0441 225564.2 117
115.0542 43290.9 22
117.0333 5676.9 2
117.07 6052.7 3
118.0414 3838.8 1
119.0492 27951.8 14
121.0284 1921561.9 999
123.9952 3517.1 1
125.0596 15663.7 8
128.062 109759.9 57
129.0334 65748 34
129.0698 96614.9 50
130.0413 13425.1 6
131.0492 71894.4 37
139.039 39464.6 20
141.0697 15496.4 8
145.0284 39408.6 20
145.0647 13459.9 6
147.0803 3846.2 1
147.9948 51267.2 26
149.0232 2719.9 1
152.0621 139523.8 72
153.0699 130406.9 67
154.0777 44752.7 23
155.0855 302892.3 157
156.0566 3337.1 1
157.0285 16535.7 8
163.039 262529.8 136
163.9902 3513.1 1
165.0699 182201.6 94
166.0776 40139.4 20
167.0855 116760.7 60
169.0648 20722.5 10
175.039 22090.7 11
175.99 9985.4 5
176.0621 50233.4 26
177.0699 37953.1 19
178.0777 197325.2 102
179.0854 8062.6 4
179.9846 3573.7 1
181.0646 14724.3 7
183.0805 28184.3 14
187.9897 5059.5 2
191.0339 146607.2 76
194.0725 8282.7 4
195.0807 10376 5
203.9848 31195.2 16
205.0649 81555.9 42
206.0001 3336.8 1
206.0728 2812.7 1
221.0598 4975.7 2
223.0755 39512 20
233.0596 15575.3 8
234.0676 4939.7 2
249.0547 10347.7 5
251.0704 3299.7 1
//
