ACCESSION: MSBNK-AAFC-AC000917
RECORD_TITLE: Atranone B; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard
CH$NAME: Atranone B
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C25H34O7
CH$EXACT_MASS: 446.23045
CH$SMILES: C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=C\C[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O
CH$IUPAC: InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1
CH$LINK: INCHIKEY
BDGOANHBKYFDGC-KTGRICDKSA-N
CH$LINK: CAS
227597-62-8
CH$LINK: KNAPSACK
C00036776
CH$LINK: PUBCHEM
CID:137628342
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 4.05
AC$CHROMATOGRAPHY: NAPS_RTI 1647
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 195.1007
MS$FOCUSED_ION: PRECURSOR_M/Z 447.2372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-002k-0955200000-aaaf9b302dd58029604e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
73.0651 C4H9O1+ 4.13
83.0495 C5H7O1+ 4.26
93.07 C7H9+ 1.2
95.0856 C7H11+ 0.63
99.0804 C6H11O1+ -0.5
107.0855 C8H11+ -0.37
109.0648 C7H9O1+ 0.02
109.1007 C8H13+ -4.51
111.0805 C7H11O1+ 0.45
119.0852 C9H11+ -2.86
121.0645 C8H9O1+ -2.46
121.1008 C9H13+ -3.24
123.0801 C8H11O1+ -2.84
125.0594 C7H9O2+ -2.46
125.0955 C8H13O1+ -4.81
127.0748 C7H11O2+ -4.41
133.1008 C10H13+ -2.95
135.0798 C9H11O1+ -4.81
135.1163 C10H15+ -4.03
137.0954 C9H13O1+ -5.12
139.0746 C8H11O2+ -5.46
145.1005 C11H13+ -4.77
147.0797 C10H11O1+ -5.1
147.1161 C11H15+ -5.06
149.0591 C9H9O2+ -4.08
149.0952 C10H13O1+ -6.05
151.0745 C9H11O2+ -5.69
151.1109 C10H15O1+ -5.65
153.054 C8H9O3+ -4.04
153.0901 C9H13O2+ -5.96
155.0695 C8H11O3+ -4.97
155.1056 C9H15O2+ -6.86
157.0851 C8H13O3+ -5.23
157.1004 C12H13+ -5.04
159.116 C12H15+ -5.3
161.0952 C11H13O1+ -5.6
161.1314 C12H17+ -6.8
163.0745 C10H11O2+ -5.27
163.111 C11H15O1+ -4.62
165.0904 C10H13O2+ -3.71
167.0695 C9H11O3+ -4.61
167.1059 C10H15O2+ -4.57
169.0853 C9H13O3+ -3.68
171.116 C13H15+ -4.93
173.0592 C11H9O2+ -2.94
173.0953 C12H13O1+ -4.63
173.1318 C13H17+ -4.02
175.0745 C11H11O2+ -4.91
175.1107 C12H15O1+ -6.02
177.0903 C11H13O2+ -4.02
177.1266 C12H17O1+ -4.55
179.0695 C10H11O3+ -4.3
179.1053 C11H15O2+ -7.62
181.0851 C10H13O3+ -4.54
183.1007 C10H15O3+ -4.77
185.0952 C13H13O1+ -4.87
185.1316 C14H17+ -4.84
187.1109 C13H15O1+ -4.56
187.1473 C14H19+ -4.53
189.0901 C12H13O2+ -4.82
189.1262 C13H17O1+ -6.38
191.0694 C11H11O3+ -4.55
191.1056 C12H15O2+ -5.57
193.085 C11H13O3+ -4.78
193.1216 C12H17O2+ -3.71
195.1007 C11H15O3+ -4.48
197.1162 C11H17O3+ -5.21
197.1321 C15H17+ -2.01
199.111 C14H15O1+ -3.79
201.0895 C13H13O2+ -7.52
201.1262 C14H17O1+ -6.0
203.1056 C13H15O2+ -5.24
203.1421 C14H19O1+ -4.72
205.1213 C13H17O2+ -4.95
207.1005 C12H15O3+ -5.19
207.136 C13H19O2+ -9.5
209.1162 C12H17O3+ -4.91
211.1127 C15H15O1+ 4.48
213.0911 C14H13O2+ 0.41
213.126 C15H17O1+ -6.6
215.106 C14H15O2+ -3.09
215.1425 C15H19O1+ -2.59
216.1137 C14H16O2+ -3.66
217.1214 C14H17O2+ -4.22
219.1017 C13H15O3+ 0.58
219.1369 C14H19O2+ -4.87
221.1162 C13H17O3+ -4.64
221.1522 C14H21O2+ -6.42
223.1311 C13H19O3+ -7.97
225.127 C16H17O1+ -1.8
227.1057 C15H15O2+ -4.24
227.1413 C16H19O1+ -7.74
229.1211 C15H17O2+ -5.31
231.1012 C14H15O3+ -1.62
231.1366 C15H19O2+ -5.92
233.1524 C15H21O2+ -5.23
235.1313 C14H19O3+ -6.71
235.1677 C15H23O2+ -6.68
237.1469 C14H21O3+ -6.87
241.1213 C16H17O2+ -4.21
243.1368 C16H19O2+ -4.8
245.1522 C16H21O2+ -5.79
247.1684 C16H23O2+ -3.53
253.1213 C17H17O2+ -4.01
255.1366 C17H19O2+ -5.36
263.1621 C16H23O3+ -7.91
267.1728 C19H23O1+ -5.85
273.1475 C17H21O3+ -3.77
291.1747 C21H23O1+ 1.16
293.1878 C21H25O1+ -7.55
295.131 C19H19O3+ -6.36
295.168 C20H23O2+ -4.31
299.1992 C20H27O2+ -4.6
307.2032 C22H27O1+ -8.03
309.1832 C21H25O2+ -5.58
311.1991 C21H27O2+ -4.74
313.1419 C19H21O4+ -4.92
313.1785 C20H25O3+ -4.26
319.1674 C22H23O2+ -5.87
323.1989 C22H27O2+ -5.19
325.2145 C22H29O2+ -5.31
327.1933 C21H27O3+ -6.68
333.1824 C23H25O2+ -7.58
335.199 C23H27O2+ -4.7
337.1781 C22H25O3+ -5.14
341.1725 C21H25O4+ -6.58
341.2098 C22H29O3+ -3.92
343.2245 C22H31O3+ -6.67
345.2048 C21H29O4+ -3.62
351.1938 C23H27O3+ -4.8
353.21 C23H29O3+ -3.22
355.1889 C22H27O4+ -4.21
359.2204 C22H31O4+ -3.62
361.1783 C24H25O3+ -4.25
363.1787 C20H27O6+ -4.17
365.2101 C24H29O3+ -2.84
367.225 C24H31O3+ -4.87
369.205 C23H29O4+ -2.84
371.2236 C23H31O4+ 5.12
373.2002 C22H29O5+ -2.03
375.1943 C25H27O3+ -3.16
379.1883 C24H27O4+ -5.53
383.2204 C24H31O4+ -3.39
385.2358 C24H33O4+ -4.03
387.2155 C23H31O5+ -2.87
393.2043 C25H29O4+ -4.45
397.1992 C24H29O5+ -4.43
401.2307 C24H33O5+ -3.89
403.2464 C24H35O5+ -3.75
405.2247 C23H33O6+ -6.1
411.215 C25H31O5+ -3.92
419.2408 C24H35O6+ -4.83
429.2253 C25H33O6+ -4.36
447.2367 C25H35O7+ -2.31
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
73.0648 149888.125 41
83.0491 195606.234375 54
93.0699 130472.1171875 35
95.0855 330327.3125 92
99.0804 126982.5859375 34
107.0855 311981.59375 87
109.0648 197768.375 54
109.1012 128733.03125 35
111.0804 137118.015625 37
119.0855 258458.609375 72
121.0648 311126.6875 86
121.1012 178459.078125 49
123.0804 178473.859375 49
125.0597 150310.671875 41
125.0961 130984.6875 36
127.0754 147781.015625 40
133.1012 190784.671875 52
135.0804 291742.125 81
135.1168 134999.46875 37
137.0961 142431.5 39
139.0754 177034.078125 49
145.1012 313260.84375 87
147.0804 208387.796875 57
147.1168 185776.6875 51
149.0597 316846.4375 88
149.0961 224842.046875 62
151.0754 167938.46875 46
151.1118 127252.765625 34
153.0546 310281.1875 86
153.091 234523.890625 65
155.0703 713071.625 200
155.1067 156064.953125 43
157.0859 456083.09375 127
157.1012 142456.46875 39
159.1168 399223.71875 111
161.0961 305797.0 85
161.1325 185582.125 51
163.0754 546404.6875 153
163.1118 219839.890625 61
165.091 306913.625 85
167.0703 631717.875 177
167.1067 657726.4375 184
169.0859 544658.875 152
171.1168 164019.046875 45
173.0597 122885.2734375 33
173.0961 348502.5625 97
173.1325 141719.765625 39
175.0754 198423.0625 55
175.1118 212335.84375 59
177.091 203445.84375 56
177.1274 175885.71875 48
179.0703 858505.5 241
179.1067 203571.1875 56
181.0859 1063847.75 299
181.1199 120731.0234375 33
183.1016 318509.0 89
185.0961 186692.21875 51
185.1325 283156.53125 79
187.1118 341591.65625 95
187.1481 124944.1328125 34
189.091 503619.78125 141
189.1274 242880.53125 67
191.0703 604361.0 169
191.1067 483311.75 135
193.0859 222755.78125 61
193.1223 180755.875 50
195.1016 3538446.75 999
197.1172 673676.6875 189
197.1325 118138.1328125 32
199.1118 190826.0 52
201.091 196442.171875 54
201.1274 296205.09375 82
203.1067 290307.0625 81
203.1431 336495.21875 94
205.1223 1117025.875 314
207.1016 309476.4375 86
207.138 144591.796875 39
209.1172 397819.375 111
211.1118 113605.515625 31
213.091 155221.03125 42
213.1274 325542.15625 91
215.1067 203880.125 56
215.1431 293223.65625 81
216.1145 275687.375 76
217.1223 263143.71875 73
219.1016 160601.90625 44
219.138 361424.5 101
221.1172 247740.703125 69
221.1536 317633.59375 88
223.1329 793271.25 223
225.1274 174028.296875 48
227.1067 254787.53125 71
227.1431 115129.5625 31
229.1223 405208.96875 113
231.1016 120609.71875 33
231.138 434381.84375 121
233.1536 153131.984375 42
235.1329 245844.25 68
235.1693 275361.8125 76
237.1485 869849.0625 244
241.1223 166392.421875 46
243.138 170150.171875 47
245.1536 433963.59375 121
247.1693 343198.9375 95
249.1434 172906.15625 47
253.1223 146380.875 40
255.138 196819.046875 54
263.1642 481465.21875 135
267.1339 124779.34375 34
267.1744 139557.71875 38
273.1485 135668.234375 37
285.1516 144004.5625 39
285.1802 159945.71875 44
291.1744 162440.171875 44
293.19 118172.7421875 32
295.1329 165442.578125 45
295.1693 217531.171875 60
299.2006 129844.859375 35
307.2057 114557.4296875 31
309.1849 493208.4375 138
311.2006 194470.71875 53
313.1434 130066.5 35
313.1798 242448.0625 67
319.1693 220413.59375 61
323.2006 211574.078125 58
325.2162 222645.6875 61
327.1955 555842.9375 156
333.1849 269274.625 75
335.2006 254032.515625 70
337.1798 426578.3125 119
341.1747 199902.625 55
341.2111 338347.15625 94
343.2268 158560.734375 43
345.206 549736.125 154
351.1955 559252.1875 157
353.2111 150490.859375 41
355.1904 283076.90625 79
359.2217 314405.3125 87
361.1798 223621.28125 62
363.1802 280242.375 78
365.2111 171824.640625 47
367.2268 451080.46875 126
369.206 1100709.625 310
371.2217 131100.34375 36
373.201 121188.2109375 33
375.1955 120579.9453125 33
379.1904 351843.78125 98
383.2217 371171.5625 103
385.2374 457250.25 128
387.2166 1728422.0 487
393.206 660043.5 185
397.201 434372.21875 121
401.2323 436180.65625 122
403.2479 328007.75 91
405.2272 158102.28125 43
411.2166 1512702.125 426
419.2428 211443.71875 58
429.2272 2287554.5 645
447.2377 569155.8125 159
//
