ACCESSION: MSBNK-Athens_Univ-AU241505
RECORD_TITLE: Warfarin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2415
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$EXACT_MASS: 308.1048590
CH$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$LINK: CHEMSPIDER
10442445
CH$LINK: COMPTOX
DTXSID5023742
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.390 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 309.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0229-0910000000-bc3da37bb614e1826598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -0.92
119.048 C8H7O+ 1 119.0491 -9.93
121.0278 C7H5O2+ 1 121.0284 -5.41
122.0312 C6[13]CH5O2+ 1 122.0323 -9.49
127.0532 C10H7+ 1 127.0542 -7.81
128.0612 C10H8+ 1 128.0621 -6.98
129.0326 C9H5O+ 1 129.0335 -6.71
129.0688 C10H9+ 1 129.0699 -8.71
130.0402 C9H6O+ 1 130.0413 -8.69
130.0728 C9[13]CH9+ 1 130.0738 -7.34
131.0483 C9H7O+ 1 131.0491 -6.74
132.052 C8[13]CH7O+ 1 132.053 -8.26
139.0374 C7H7O3+ 1 139.039 -11.19
141.0688 C11H9+ 1 141.0699 -7.81
145.0272 C9H5O2+ 1 145.0284 -8.49
145.0638 C10H9O+ 1 145.0648 -6.79
147.0795 C10H11O+ 1 147.0804 -6.5
149.0223 C8H5O3+ 1 149.0233 -6.83
151.0538 C12H7+ 1 151.0542 -2.65
152.0606 C12H8+ 1 152.0621 -9.61
153.0684 C12H9+ 1 153.0699 -9.5
154.0756 C12H10+ 1 154.0777 -13.43
155.0845 C12H11+ 1 155.0855 -6.85
156.0875 C11[13]CH11+ 1 156.0894 -12.53
157.0273 C10H5O2+ 1 157.0284 -6.77
158.0306 C9[13]CH5O2+ 1 158.0323 -10.98
163.0379 C9H7O3+ 1 163.039 -6.47
164.0412 C8[13]CH7O3+ 1 164.0429 -10.32
165.0688 C13H9+ 1 165.0699 -6.35
166.0746 C13H10+ 1 166.0777 -18.92
167.0844 C13H11+ 1 167.0855 -6.69
168.0877 C12[13]CH11+ 1 168.0894 -10.06
169.063 C12H9O+ 1 169.0648 -10.47
173.0223 C10H5O3+ 1 173.0233 -5.75
174.0258 C9[13]CH5O3+ 1 174.0272 -8.43
175.0374 C10H7O3+ 1 175.039 -9.14
176.0606 C14H8+ 1 176.0621 -8.06
177.0689 C14H9+ 1 177.0699 -5.38
178.0766 C14H10+ 1 178.0777 -6.1
179.0819 C13[13]CH10+ 1 179.0816 1.88
180.0569 C13H8O+ 1 180.057 -0.28
181.064 C13H9O+ 1 181.0648 -4.14
183.0794 C13H11O+ 1 183.0804 -5.42
184.0827 C12[13]CH11O+ 1 184.0843 -8.83
189.0532 C11H9O3+ 1 189.0546 -7.48
191.0328 C10H7O4+ 1 191.0339 -5.43
192.0363 C9[13]CH7O4+ 1 192.0378 -7.65
193.039 C10H7O3[18]O+ 1 193.0387 1.81
194.0728 C14H10O+ 1 194.0726 1.15
195.0797 C14H11O+ 1 195.0804 -3.9
196.0825 C13[13]CH11O+ 1 196.0843 -9.47
205.0642 C15H9O+ 1 205.0648 -2.85
206.0675 C14[13]CH9O+ 1 206.0687 -5.7
207.0786 C15H11O+ 1 207.0804 -8.71
221.0587 C15H9O2+ 1 221.0597 -4.67
223.0746 C15H11O2+ 1 223.0754 -3.44
224.0781 C14[13]CH11O2+ 1 224.0793 -5.18
233.0588 C16H9O2+ 1 233.0597 -3.97
234.0639 C15[13]CH9O2+ 1 234.0636 1.24
249.0545 C16H9O3+ 1 249.0546 -0.59
250.0614 C16H10O3+ 1 250.0624 -4.04
251.0696 C16H11O3+ 1 251.0703 -2.62
252.0719 C15[13]CH11O3+ 1 252.0742 -8.89
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
115.0541 2500 13
119.048 1560 8
121.0278 189504 999
122.0312 13812 72
127.0532 1500 7
128.0612 13816 72
129.0326 8316 43
129.0688 15436 81
130.0402 3304 17
130.0728 1416 7
131.0483 19824 104
132.052 2632 13
139.0374 1172 6
141.0688 2124 11
145.0272 8452 44
145.0638 2184 11
147.0795 4760 25
149.0223 1040 5
151.0538 956 5
152.0606 19612 103
153.0684 17712 93
154.0756 7156 37
155.0845 111060 585
156.0875 15044 79
157.0273 12140 63
158.0306 1224 6
163.0379 149364 787
164.0412 14332 75
165.0688 32396 170
166.0746 9504 50
167.0844 44840 236
168.0877 5760 30
169.063 2188 11
173.0223 24600 129
174.0258 3364 17
175.0374 6160 32
176.0606 6036 31
177.0689 10944 57
178.0766 47652 251
179.0819 11324 59
180.0569 1104 5
181.064 3480 18
183.0794 33672 177
184.0827 5372 28
189.0532 3052 16
191.0328 82564 435
192.0363 8576 45
193.039 1068 5
194.0728 1936 10
195.0797 7636 40
196.0825 1420 7
205.0642 23776 125
206.0675 4812 25
207.0786 1216 6
221.0587 1068 5
223.0746 41004 216
224.0781 8632 45
233.0588 15548 81
234.0639 3668 19
249.0545 4936 26
250.0614 2260 11
251.0696 24956 131
252.0719 3888 20
//
