ACCESSION: MSBNK-LCSB-LU037705
RECORD_TITLE: Warfarin; LC-ESI-QFT; MS2; CE: 75; 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 9133
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9130
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 14010756.75
MS$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$SPLASH: splash10-0229-2900000000-566404e91f183802ccf2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.56
51.023 C4H3+ 1 51.0229 1.46
53.0023 C3HO+ 1 53.0022 1.41
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.54
63.023 C5H3+ 1 63.0229 0.44
65.0386 C5H5+ 1 65.0386 -0.19
68.9971 C3HO2+ 1 68.9971 -0.49
69.0335 C4H5O+ 1 69.0335 -0.28
77.0385 C6H5+ 1 77.0386 -1.57
79.0542 C6H7+ 1 79.0542 -0.95
81.0335 C5H5O+ 1 81.0335 0.32
83.0128 C4H3O2+ 1 83.0128 0.17
89.0386 C7H5+ 1 89.0386 0.64
90.0465 C7H6+ 1 90.0464 1.16
91.0543 C7H7+ 1 91.0542 0.42
93.0336 C6H5O+ 1 93.0335 0.71
94.0413 C6H6O+ 1 94.0413 -0.09
95.0492 C6H7O+ 1 95.0491 0.34
98.0364 C5H6O2+ 1 98.0362 2.07
102.0464 C8H6+ 1 102.0464 0.44
103.0543 C8H7+ 1 103.0542 0.4
105.0336 C7H5O+ 1 105.0335 1.21
105.07 C8H9+ 1 105.0699 1.35
107.0492 C7H7O+ 1 107.0491 0.2
109.0649 C7H9O+ 1 109.0648 0.83
111.0441 C6H7O2+ 1 111.0441 0.21
115.0542 C9H7+ 1 115.0542 0.17
117.0335 C8H5O+ 1 117.0335 -0.21
117.0702 C9H9+ 1 117.0699 2.91
118.0413 C8H6O+ 1 118.0413 -0.3
119.0492 C8H7O+ 1 119.0491 0.76
119.0857 C9H11+ 1 119.0855 1.07
121.0285 C7H5O2+ 1 121.0284 0.38
123.995 C9O+ 1 123.9944 4.75
125.0596 C7H9O2+ 1 125.0597 -0.85
128.0621 C10H8+ 1 128.0621 0.05
129.0335 C9H5O+ 1 129.0335 0.03
129.0699 C10H9+ 1 129.0699 -0.04
130.0416 C9H6O+ 1 130.0413 2.04
131.0492 C9H7O+ 1 131.0491 0.3
139.039 C7H7O3+ 1 139.039 0.36
141.0699 C11H9+ 1 141.0699 0.3
143.0858 C11H11+ 1 143.0855 2.26
145.0284 C9H5O2+ 1 145.0284 0.17
145.0648 C10H9O+ 1 145.0648 0.11
147.0804 C10H11O+ 1 147.0804 -0.17
147.9949 C11O+ 1 147.9944 3.45
149.0234 C8H5O3+ 1 149.0233 0.4
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 0.38
154.0778 C12H10+ 1 154.0777 0.79
155.0856 C12H11+ 1 155.0855 0.21
156.0572 C11H8O+ 1 156.057 1.75
157.0284 C10H5O2+ 1 157.0284 0.07
163.039 C9H7O3+ 1 163.039 0.13
163.99 C11O2+ 1 163.9893 4.09
164.0265 C12H4O+ 1 164.0257 5.24
165.07 C13H9+ 1 165.0699 0.55
166.0779 C13H10+ 1 166.0777 1.4
167.0855 C13H11+ 1 167.0855 0.13
169.0648 C12H9O+ 1 169.0648 0.21
171.0805 C12H11O+ 1 171.0804 0.15
173.0231 C10H5O3+ 1 173.0233 -1.04
175.0391 C10H7O3+ 1 175.039 0.58
175.99 C12O2+ 1 175.9893 3.91
176.0623 C14H8+ 1 176.0621 1.56
177.0701 C14H9+ 1 177.0699 1.4
178.0777 C14H10+ 1 178.0777 0.12
179.0856 C14H11+ 1 179.0855 0.48
179.9849 C11O3+ 1 179.9842 4.03
181.0649 C13H9O+ 1 181.0648 0.56
183.0805 C13H11O+ 1 183.0804 0.43
187.9896 C13O2+ 1 187.9893 1.93
189.0548 C11H9O3+ 1 189.0546 0.95
191.0339 C10H7O4+ 1 191.0339 0.23
194.0729 C14H10O+ 1 194.0726 1.41
195.0805 C14H11O+ 1 195.0804 0.26
203.9848 C13O3+ 1 203.9842 2.79
205.0497 C11H9O4+ 1 205.0495 0.92
205.0649 C15H9O+ 1 205.0648 0.34
206.0003 C13H2O3+ 1 205.9998 2
206.0726 C15H10O+ 1 206.0726 -0.23
207.0802 C15H11O+ 1 207.0804 -1.38
221.0596 C15H9O2+ 1 221.0597 -0.58
223.0754 C15H11O2+ 1 223.0754 0.36
233.0597 C16H9O2+ 1 233.0597 0.17
234.0676 C16H10O2+ 1 234.0675 0.26
249.0548 C16H9O3+ 1 249.0546 0.66
250.0628 C16H10O3+ 1 250.0624 1.41
251.0703 C16H11O3+ 1 251.0703 0.15
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0151 2284.2 1
51.023 5734 3
53.0023 8530.6 4
53.0386 101367.3 58
55.0179 17201.3 9
63.023 2723.9 1
65.0386 201011.5 115
68.9971 117380.5 67
69.0335 9256 5
77.0385 41013.2 23
79.0542 23786.7 13
81.0335 10357.3 5
83.0128 4044.5 2
89.0386 30822 17
90.0465 2251.7 1
91.0543 231678.4 132
93.0336 110655.7 63
94.0413 18417.1 10
95.0492 598489.1 342
98.0364 2812.9 1
102.0464 17998.6 10
103.0543 265233.9 151
105.0336 34590.6 19
105.07 18246.6 10
107.0492 14719.5 8
109.0649 9973 5
111.0441 116446.7 66
115.0542 19585 11
117.0335 5483.2 3
117.0702 5148.7 2
118.0413 3762.4 2
119.0492 39701.2 22
119.0857 4908.4 2
121.0285 1745728.1 999
123.995 2619.3 1
125.0596 11412.1 6
128.0621 68524.5 39
129.0335 47957 27
129.0699 153201.9 87
130.0416 18576.3 10
131.0492 178007.5 101
139.039 63619.1 36
141.0699 10855.8 6
143.0858 6103.6 3
145.0284 51177.8 29
145.0648 8323.7 4
147.0804 35338 20
147.9949 19912.9 11
149.0234 3869.7 2
152.0621 60016.7 34
153.0699 90269.4 51
154.0778 28787.9 16
155.0856 681692.6 390
156.0572 2477 1
157.0284 31435.3 17
163.039 897458.9 513
163.99 6279.2 3
164.0265 3348 1
165.07 146756.5 83
166.0779 20839.2 11
167.0855 189442.4 108
169.0648 7878.5 4
171.0805 7688.2 4
173.0231 14608.8 8
175.0391 46973.6 26
175.99 9400.3 5
176.0623 14103.4 8
177.0701 28854.7 16
178.0777 165989.5 94
179.0856 25279 14
179.9849 7971.6 4
181.0649 16719.6 9
183.0805 191324.7 109
187.9896 13037.8 7
189.0548 12108.7 6
191.0339 561707.4 321
194.0729 4112.6 2
195.0805 28438.8 16
203.9848 46045.5 26
205.0497 7806.7 4
205.0649 95360.9 54
206.0003 6615.7 3
206.0726 4427.3 2
207.0802 4831.3 2
221.0596 3676.5 2
223.0754 153473.7 87
233.0597 59565.3 34
234.0676 7629.3 4
249.0548 18700.1 10
250.0628 4386.7 2
251.0703 69836.5 39
//
